2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid

C15H19ClO3 — CID 81021525

IUPAC2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
SMILESCOc1cc(C2CCCCCC2C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClO3/c1-19-14-9-10(7-8-13(14)16)11-5-3-2-4-6-12(11)15(17)18/h7-9,11-12H,2-6H2,1H3,(H,17,18)
InChIKeyPYGNBGIJIRSVGP-UHFFFAOYSA-N
MW282.77 g/mol
LogP4.10
Rot. Bonds3

About 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid

2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid (PubChem CID 81021525) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
PubChem CID81021525
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
SMILESCOc1cc(C2CCCCCC2C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClO3/c1-19-14-9-10(7-8-13(14)16)11-5-3-2-4-6-12(11)15(17)18/h7-9,11-12H,2-6H2,1H3,(H,17,18)
InChIKeyPYGNBGIJIRSVGP-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 81009100
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid
CID 81008451
6-(4-chloro-3-methoxyphenyl)piperidine-2-carboxylic acid
CID 112574328
2-(5-fluoro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 82782977
2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
CID 79015259
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohexane-1-carboxylic acid
CID 43131153
4-(4-chloro-3-methoxyphenyl)-3-methylpiperidine
CID 114502183
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996
2-(3-methoxy-2-pyridinyl)cycloheptane-1-carboxylic acid
CID 114054225
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid (CID 81021525) is 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid is COc1cc(C2CCCCCC2C(=O)O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid?
The InChIKey is PYGNBGIJIRSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-19-14-9-10(7-8-13(14)16)11-5-3-2-4-6-12(11)15(17)18/h7-9,11-12H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid?
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid has a molecular weight of 282.77 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81021525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).