1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid

C17H20N2O2 — CID 117457949

IUPAC1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESCc1nccn1-c1cccc(C2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C17H20N2O2/c1-13-18-10-11-19(13)15-7-5-6-14(12-15)17(16(20)21)8-3-2-4-9-17/h5-7,10-12H,2-4,8-9H2,1H3,(H,20,21)
InChIKeyJWAJZKMYDSMDAT-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.47
Rot. Bonds3

About 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid

1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 117457949) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID117457949
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESCc1nccn1-c1cccc(C2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C17H20N2O2/c1-13-18-10-11-19(13)15-7-5-6-14(12-15)17(16(20)21)8-3-2-4-9-17/h5-7,10-12H,2-4,8-9H2,1H3,(H,20,21)
InChIKeyJWAJZKMYDSMDAT-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid (CID 117457949) is 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid is Cc1nccn1-c1cccc(C2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is JWAJZKMYDSMDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-18-10-11-19(13)15-7-5-6-14(12-15)17(16(20)21)8-3-2-4-9-17/h5-7,10-12H,2-4,8-9H2,1H3,(H,20,21).
What are the key properties of 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid?
1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylimidazol-1-yl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117457949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).