Q29

(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid

Created:	2023-05-05
Last modified:	2023-06-14

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1 entries where Q29 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	2
Bond Count	36
Aromatic Bond Count	6

2D diagram of Q29

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Chemical Component Summary
Name	(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{S})-2-[[3,4-bis(chloranyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
Formula	C₁₄ H₁₆ Cl₂ O₃
Molecular Weight	303.181
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)[C@@H]1CCCC[C@@H]1COc2ccc(Cl)c(Cl)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1OC[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl
InChI	InChI	1.06	InChI=1S/C14H16Cl2O3/c15-12-6-5-10(7-13(12)16)19-8-9-3-1-2-4-11(9)14(17)18/h5-7,9,11H,1-4,8H2,(H,17,18)/t9-,11-/m1/s1
InChIKey	InChI	1.06	QHYRPWZFRRIKQC-MWLCHTKSSA-N

Related Resource References

Resource Name	Reference
PubChem	168300859

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