1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid

C20H17BrFNO2 — CID 4715362

IUPAC1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)n2-c2ccc(F)cc2Br)cc1C
InChIInChI=1S/C20H17BrFNO2/c1-11-4-5-14(8-12(11)2)19-10-16(20(24)25)13(3)23(19)18-7-6-15(22)9-17(18)21/h4-10H,1-3H3,(H,24,25)
InChIKeyUXXCASCTMBWSQM-UHFFFAOYSA-N
MW402.26 g/mol
LogP5.67
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid

1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 4715362) has the molecular formula C20H17BrFNO2 and a molecular weight of 402.26 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID4715362
Molecular FormulaC20H17BrFNO2
Molecular Weight402.26 g/mol
Exact Mass401.04
IUPAC Name1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)c(C)n2-c2ccc(F)cc2Br)cc1C
InChIInChI=1S/C20H17BrFNO2/c1-11-4-5-14(8-12(11)2)19-10-16(20(24)25)13(3)23(19)18-7-6-15(22)9-17(18)21/h4-10H,1-3H3,(H,24,25)
InChIKeyUXXCASCTMBWSQM-UHFFFAOYSA-N
XLogP5.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylic acid
CID 2735512
5-(2,5-dimethylpyrrol-1-yl)-2-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]phenyl]benzoic acid
CID 46227794
2-[4-(2-Carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 46227796
Benzoic acid, m-(2-(p-bromophenyl)-5-methylpyrrol-1-yl)-
CID 213322
1-(2-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228588
5-(2,5-Dimethylpyrrol-1-yl)-2-(p-tolyl)benzoic acid
CID 46227788
2-(4-Carboxyphenyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 46227791
3-(2,5-Dimethylpyrrol-1-yl)naphthalene-2-carboxylic acid
CID 29048417
2-(2,5-Dimethylpyrrol-1-yl)-5-(4-methylphenyl)benzoic acid
CID 90154580
2-Benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154626
3-Bromo-2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid
CID 118443936

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid (CID 4715362) is 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)c(C)n2-c2ccc(F)cc2Br)cc1C.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is UXXCASCTMBWSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO2/c1-11-4-5-14(8-12(11)2)19-10-16(20(24)25)13(3)23(19)18-7-6-15(22)9-17(18)21/h4-10H,1-3H3,(H,24,25).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid?
1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 402.26 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 4715362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).