2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid

C18H14ClNO2 — CID 846101

IUPAC2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H14ClNO2/c1-12-7-10-17(13-5-3-2-4-6-13)20(12)14-8-9-16(19)15(11-14)18(21)22/h2-11H,1H3,(H,21,22)
InChIKeyQZZRMXLEHIIWAH-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.80
Rot. Bonds3

About 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid

2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid (PubChem CID 846101) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
PubChem CID846101
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(-c2ccccc2)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C18H14ClNO2/c1-12-7-10-17(13-5-3-2-4-6-13)20(12)14-8-9-16(19)15(11-14)18(21)22/h2-11H,1H3,(H,21,22)
InChIKeyQZZRMXLEHIIWAH-UHFFFAOYSA-N
XLogP4.80
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid (CID 846101) is 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid is Cc1ccc(-c2ccccc2)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
The InChIKey is QZZRMXLEHIIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-12-7-10-17(13-5-3-2-4-6-13)20(12)14-8-9-16(19)15(11-14)18(21)22/h2-11H,1H3,(H,21,22).
What are the key properties of 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid?
2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid has a molecular weight of 311.77 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 846101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).