3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid

C19H15ClFNO2 — CID 67480570

IUPAC3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCc1cn(Cc2ccccc2F)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClFNO2/c1-12-10-22(11-14-4-2-3-5-16(14)21)18(19(23)24)17(12)13-6-8-15(20)9-7-13/h2-10H,11H2,1H3,(H,23,24)
InChIKeyKUZHDUPUVXAITB-UHFFFAOYSA-N
MW343.79 g/mol
LogP5.00
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid

3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid (PubChem CID 67480570) has the molecular formula C19H15ClFNO2 and a molecular weight of 343.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid
PubChem CID67480570
Molecular FormulaC19H15ClFNO2
Molecular Weight343.79 g/mol
Exact Mass343.08
IUPAC Name3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid
SMILESCc1cn(Cc2ccccc2F)c(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClFNO2/c1-12-10-22(11-14-4-2-3-5-16(14)21)18(19(23)24)17(12)13-6-8-15(20)9-7-13/h2-10H,11H2,1H3,(H,23,24)
InChIKeyKUZHDUPUVXAITB-UHFFFAOYSA-N
XLogP5.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid (CID 67480570) is 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid is Cc1cn(Cc2ccccc2F)c(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
The InChIKey is KUZHDUPUVXAITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO2/c1-12-10-22(11-14-4-2-3-5-16(14)21)18(19(23)24)17(12)13-6-8-15(20)9-7-13/h2-10H,11H2,1H3,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid?
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid has a molecular weight of 343.79 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-4-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67480570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).