1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid

C15H19ClO3 — CID 28937782

IUPAC1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H19ClO3/c1-19-13-7-6-11(16)10-12(13)15(14(17)18)8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeySFBANOLPHSCYHQ-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.03
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid

1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid (PubChem CID 28937782) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
PubChem CID28937782
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H19ClO3/c1-19-13-7-6-11(16)10-12(13)15(14(17)18)8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
InChIKeySFBANOLPHSCYHQ-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-[5-chloro-2-(cyclopropylmethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 117493653
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
3-tert-butyl-1-(5-chloro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 65017164
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-(7-chloro-3-methoxynaphthalen-2-yl)cyclopropane-1-carboxylic acid
CID 117443353
1-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117489779
1-(5-chloro-2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117450845
1-(5-chloro-2-ethyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117454527
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493677

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid (CID 28937782) is 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid is COc1ccc(Cl)cc1C1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid?
The InChIKey is SFBANOLPHSCYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-19-13-7-6-11(16)10-12(13)15(14(17)18)8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid?
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid has a molecular weight of 282.77 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 28937782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).