2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid

C22H16Cl2O3S — CID 58191601

IUPAC2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(CC(=O)C2(c3ccc(Cl)cc3)CC2)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2O3S/c23-16-5-1-13(2-6-16)20-19(21(26)27)14(12-28-20)11-18(25)22(9-10-22)15-3-7-17(24)8-4-15/h1-8,12H,9-11H2,(H,26,27)
InChIKeyGCXJUQKTTVHBBX-UHFFFAOYSA-N
MW431.34 g/mol
LogP6.26
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid

2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191601) has the molecular formula C22H16Cl2O3S and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191601
Molecular FormulaC22H16Cl2O3S
Molecular Weight431.34 g/mol
Exact Mass430.02
IUPAC Name2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(CC(=O)C2(c3ccc(Cl)cc3)CC2)csc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl2O3S/c23-16-5-1-13(2-6-16)20-19(21(26)27)14(12-28-20)11-18(25)22(9-10-22)15-3-7-17(24)8-4-15/h1-8,12H,9-11H2,(H,26,27)
InChIKeyGCXJUQKTTVHBBX-UHFFFAOYSA-N
XLogP6.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.34
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191601) is 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid is O=C(O)c1c(CC(=O)C2(c3ccc(Cl)cc3)CC2)csc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is GCXJUQKTTVHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O3S/c23-16-5-1-13(2-6-16)20-19(21(26)27)14(12-28-20)11-18(25)22(9-10-22)15-3-7-17(24)8-4-15/h1-8,12H,9-11H2,(H,26,27).
What are the key properties of 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 431.34 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).