1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid

C16H21ClO4 — CID 117497834

IUPAC1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1cc(Cl)cc(C2(C(=O)O)CCCC2)c1OC(C)C
InChIInChI=1S/C16H21ClO4/c1-10(2)21-14-12(8-11(17)9-13(14)20-3)16(15(18)19)6-4-5-7-16/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyWTUOOELWEVQFJB-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.03
Rot. Bonds5

About 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid

1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117497834) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid
PubChem CID117497834
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1cc(Cl)cc(C2(C(=O)O)CCCC2)c1OC(C)C
InChIInChI=1S/C16H21ClO4/c1-10(2)21-14-12(8-11(17)9-13(14)20-3)16(15(18)19)6-4-5-7-16/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyWTUOOELWEVQFJB-UHFFFAOYSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117394916
1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-(5-fluoro-3-methoxy-2-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117424249
1-(5-chloro-2-ethyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117454527
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117478165
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(5-chloro-2,3-dimethoxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481216
1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454417

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid (CID 117497834) is 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid is COc1cc(Cl)cc(C2(C(=O)O)CCCC2)c1OC(C)C.
What is the InChIKey of 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is WTUOOELWEVQFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-10(2)21-14-12(8-11(17)9-13(14)20-3)16(15(18)19)6-4-5-7-16/h8-10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid?
1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 312.79 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117497834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).