3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid

C16H11ClN2O2 — CID 118978658

IUPAC3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(Cl)c1
InChIInChI=1S/C16H11ClN2O2/c17-15-9-12(16(20)21)3-6-14(15)11-1-4-13(5-2-11)19-8-7-18-10-19/h1-10H,(H,20,21)
InChIKeyCLDFTHMCSIKFBO-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.89
Rot. Bonds3

About 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid

3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid (PubChem CID 118978658) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid
PubChem CID118978658
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(Cl)c1
InChIInChI=1S/C16H11ClN2O2/c17-15-9-12(16(20)21)3-6-14(15)11-1-4-13(5-2-11)19-8-7-18-10-19/h1-10H,(H,20,21)
InChIKeyCLDFTHMCSIKFBO-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid?
The IUPAC name of 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid (CID 118978658) is 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid?
The InChIKey is CLDFTHMCSIKFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-15-9-12(16(20)21)3-6-14(15)11-1-4-13(5-2-11)19-8-7-18-10-19/h1-10H,(H,20,21).
What are the key properties of 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid?
3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid has a molecular weight of 298.73 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-imidazol-1-ylphenyl)benzoic acid is sourced from PubChem (CID 118978658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).