4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

C23H16Cl2FNO2 — CID 67031962

IUPAC4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESO=C(O)C1N=C(c2ccccc2)C(c2cccc(Cl)c2F)C1c1cccc(Cl)c1
InChIInChI=1S/C23H16Cl2FNO2/c24-15-9-4-8-14(12-15)18-19(16-10-5-11-17(25)20(16)26)21(27-22(18)23(28)29)13-6-2-1-3-7-13/h1-12,18-19,22H,(H,28,29)
InChIKeyHCSXETPAFGYWAQ-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.96
Rot. Bonds4

About 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (PubChem CID 67031962) has the molecular formula C23H16Cl2FNO2 and a molecular weight of 428.29 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
PubChem CID67031962
Molecular FormulaC23H16Cl2FNO2
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESO=C(O)C1N=C(c2ccccc2)C(c2cccc(Cl)c2F)C1c1cccc(Cl)c1
InChIInChI=1S/C23H16Cl2FNO2/c24-15-9-4-8-14(12-15)18-19(16-10-5-11-17(25)20(16)26)21(27-22(18)23(28)29)13-6-2-1-3-7-13/h1-12,18-19,22H,(H,28,29)
InChIKeyHCSXETPAFGYWAQ-UHFFFAOYSA-N
XLogP5.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (CID 67031962) is 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is O=C(O)C1N=C(c2ccccc2)C(c2cccc(Cl)c2F)C1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The InChIKey is HCSXETPAFGYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FNO2/c24-15-9-4-8-14(12-15)18-19(16-10-5-11-17(25)20(16)26)21(27-22(18)23(28)29)13-6-2-1-3-7-13/h1-12,18-19,22H,(H,28,29).
What are the key properties of 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid has a molecular weight of 428.29 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67031962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).