1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid

C24H17Cl2NO2 — CID 67954678

IUPAC1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1c(-c2ccccc2)cc(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H17Cl2NO2/c1-15-10-11-19(26)13-21(15)27-22(16-6-3-2-4-7-16)14-20(24(28)29)23(27)17-8-5-9-18(25)12-17/h2-14H,1H3,(H,28,29)
InChIKeyOQJJRHRRBNFMKE-UHFFFAOYSA-N
MW422.31 g/mol
LogP7.12
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid

1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid (PubChem CID 67954678) has the molecular formula C24H17Cl2NO2 and a molecular weight of 422.31 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid
PubChem CID67954678
Molecular FormulaC24H17Cl2NO2
Molecular Weight422.31 g/mol
Exact Mass421.06
IUPAC Name1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1c(-c2ccccc2)cc(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H17Cl2NO2/c1-15-10-11-19(26)13-21(15)27-22(16-6-3-2-4-7-16)14-20(24(28)29)23(27)17-8-5-9-18(25)12-17/h2-14H,1H3,(H,28,29)
InChIKeyOQJJRHRRBNFMKE-UHFFFAOYSA-N
XLogP7.12
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid (CID 67954678) is 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid is Cc1ccc(Cl)cc1-n1c(-c2ccccc2)cc(C(=O)O)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid?
The InChIKey is OQJJRHRRBNFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO2/c1-15-10-11-19(26)13-21(15)27-22(16-6-3-2-4-7-16)14-20(24(28)29)23(27)17-8-5-9-18(25)12-17/h2-14H,1H3,(H,28,29).
What are the key properties of 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid?
1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid has a molecular weight of 422.31 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 67954678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).