3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C31H30ClNO4S — CID 23848286

IUPAC3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)C2CCCCC2)C1C=Cc1ccccc1
InChIInChI=1S/C31H30ClNO4S/c32-23-16-14-21(15-17-23)26-27(29(34)25-12-7-19-38-25)24(18-13-20-8-3-1-4-9-20)33(28(26)31(36)37)30(35)22-10-5-2-6-11-22/h1,3-4,7-9,12-19,22,24,26-28H,2,5-6,10-11H2,(H,36,37)
InChIKeyUMKSDLUUQHFWGO-UHFFFAOYSA-N
MW548.10 g/mol
LogP6.94
Rot. Bonds7

About 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23848286) has the molecular formula C31H30ClNO4S and a molecular weight of 548.10 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23848286
Molecular FormulaC31H30ClNO4S
Molecular Weight548.10 g/mol
Exact Mass547.16
IUPAC Name3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)C2CCCCC2)C1C=Cc1ccccc1
InChIInChI=1S/C31H30ClNO4S/c32-23-16-14-21(15-17-23)26-27(29(34)25-12-7-19-38-25)24(18-13-20-8-3-1-4-9-20)33(28(26)31(36)37)30(35)22-10-5-2-6-11-22/h1,3-4,7-9,12-19,22,24,26-28H,2,5-6,10-11H2,(H,36,37)
InChIKeyUMKSDLUUQHFWGO-UHFFFAOYSA-N
XLogP6.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.10
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23959901
4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23851208
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23989660
3-(4-chlorophenyl)-1-(3-fluorobenzoyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23848231
3-(4-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-(cyclopropanecarbonyl)-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23940233
1-benzoyl-3-(4-chlorophenyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23763375
3,5-bis(4-chlorophenyl)-1-(morpholine-4-carbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23798945
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(4-chlorophenyl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclohexylmethanone
CID 23735593
3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23791597
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23994877
3-(4-chlorophenyl)-1-N,5-diphenyl-2-N-prop-2-enyl-4-(thiophene-2-carbonyl)pyrrolidine-1,2-dicarboxamide
CID 23854921
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(3-methylphenyl)carbamoyl]-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23851571

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23848286) is 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)C2CCCCC2)C1C=Cc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UMKSDLUUQHFWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO4S/c32-23-16-14-21(15-17-23)26-27(29(34)25-12-7-19-38-25)24(18-13-20-8-3-1-4-9-20)33(28(26)31(36)37)30(35)22-10-5-2-6-11-22/h1,3-4,7-9,12-19,22,24,26-28H,2,5-6,10-11H2,(H,36,37).
What are the key properties of 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 548.10 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23848286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).