1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid

C17H20O3 — CID 117433800

IUPAC1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
SMILESCc1oc2cccc(C3(C(=O)O)CCCCC3)c2c1C
InChIInChI=1S/C17H20O3/c1-11-12(2)20-14-8-6-7-13(15(11)14)17(16(18)19)9-4-3-5-10-17/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)
InChIKeyNXWZSRDVFLZEQQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.34
Rot. Bonds2

About 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid

1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 117433800) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
PubChem CID117433800
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
SMILESCc1oc2cccc(C3(C(=O)O)CCCCC3)c2c1C
InChIInChI=1S/C17H20O3/c1-11-12(2)20-14-8-6-7-13(15(11)14)17(16(18)19)9-4-3-5-10-17/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)
InChIKeyNXWZSRDVFLZEQQ-UHFFFAOYSA-N
XLogP4.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methyl-1,2-benzoxazol-4-yl)cyclopentane-1-carboxylic acid
CID 117364856
1-(1,3-dimethylindazol-4-yl)cyclohexane-1-carboxylic acid
CID 117433819
1-(2,4-dihydroxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344788
1-[2-(dimethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 82620047
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
1-(6-methyl-2-pyridinyl)cyclopentane-1-carboxylic acid
CID 96617960
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid
CID 117438771
1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid (CID 117433800) is 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid is Cc1oc2cccc(C3(C(=O)O)CCCCC3)c2c1C.
What is the InChIKey of 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is NXWZSRDVFLZEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-11-12(2)20-14-8-6-7-13(15(11)14)17(16(18)19)9-4-3-5-10-17/h6-8H,3-5,9-10H2,1-2H3,(H,18,19).
What are the key properties of 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid?
1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117433800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).