4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid

C17H14N2O2 — CID 118978577

IUPAC4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H14N2O2/c1-12-10-14(17(20)21)4-7-16(12)13-2-5-15(6-3-13)19-9-8-18-11-19/h2-11H,1H3,(H,20,21)
InChIKeyQFEIPFZJSMJZDK-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.55
Rot. Bonds3

About 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid

4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid (PubChem CID 118978577) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid
PubChem CID118978577
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H14N2O2/c1-12-10-14(17(20)21)4-7-16(12)13-2-5-15(6-3-13)19-9-8-18-11-19/h2-11H,1H3,(H,20,21)
InChIKeyQFEIPFZJSMJZDK-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid?
The IUPAC name of 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid (CID 118978577) is 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid?
The InChIKey is QFEIPFZJSMJZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-10-14(17(20)21)4-7-16(12)13-2-5-15(6-3-13)19-9-8-18-11-19/h2-11H,1H3,(H,20,21).
What are the key properties of 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid?
4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imidazol-1-ylphenyl)-3-methylbenzoic acid is sourced from PubChem (CID 118978577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).