1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid

C15H15ClO3 — CID 117446983

IUPAC1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Cl)ccc3occc23)CCCCC1
InChIInChI=1S/C15H15ClO3/c16-11-4-5-12-10(6-9-19-12)13(11)15(14(17)18)7-2-1-3-8-15/h4-6,9H,1-3,7-8H2,(H,17,18)
InChIKeyIJCKKXMFMFKVOI-UHFFFAOYSA-N
MW278.73 g/mol
LogP4.37
Rot. Bonds2

About 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid

1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 117446983) has the molecular formula C15H15ClO3 and a molecular weight of 278.73 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
PubChem CID117446983
Molecular FormulaC15H15ClO3
Molecular Weight278.73 g/mol
Exact Mass278.07
IUPAC Name1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Cl)ccc3occc23)CCCCC1
InChIInChI=1S/C15H15ClO3/c16-11-4-5-12-10(6-9-19-12)13(11)15(14(17)18)7-2-1-3-8-15/h4-6,9H,1-3,7-8H2,(H,17,18)
InChIKeyIJCKKXMFMFKVOI-UHFFFAOYSA-N
XLogP4.37
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-1-benzofuran-4-yl)cyclopropan-1-ol
CID 117298072
1-(5,7-difluoro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
CID 117449707
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-[2-chloro-6-(dimethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117452732
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117497851
1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117487595
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid (CID 117446983) is 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2c(Cl)ccc3occc23)CCCCC1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is IJCKKXMFMFKVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c16-11-4-5-12-10(6-9-19-12)13(11)15(14(17)18)7-2-1-3-8-15/h4-6,9H,1-3,7-8H2,(H,17,18).
What are the key properties of 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 278.73 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117446983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).