4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

C31H30ClNO4S — CID 23851208

IUPAC4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESO=C(c1cccc(Cl)c1)C1C(c2cccs2)C(C(=O)O)N(C(=O)C2CCCCC2)C1C=Cc1ccccc1
InChIInChI=1S/C31H30ClNO4S/c32-23-14-7-13-22(19-23)29(34)26-24(17-16-20-9-3-1-4-10-20)33(30(35)21-11-5-2-6-12-21)28(31(36)37)27(26)25-15-8-18-38-25/h1,3-4,7-10,13-19,21,24,26-28H,2,5-6,11-12H2,(H,36,37)
InChIKeyKEMREMBMPVAZFY-UHFFFAOYSA-N
MW548.10 g/mol
LogP6.94
Rot. Bonds7

About 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid

4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23851208) has the molecular formula C31H30ClNO4S and a molecular weight of 548.10 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23851208
Molecular FormulaC31H30ClNO4S
Molecular Weight548.10 g/mol
Exact Mass547.16
IUPAC Name4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESO=C(c1cccc(Cl)c1)C1C(c2cccs2)C(C(=O)O)N(C(=O)C2CCCCC2)C1C=Cc1ccccc1
InChIInChI=1S/C31H30ClNO4S/c32-23-14-7-13-22(19-23)29(34)26-24(17-16-20-9-3-1-4-10-20)33(30(35)21-11-5-2-6-12-21)28(31(36)37)27(26)25-15-8-18-38-25/h1,3-4,7-10,13-19,21,24,26-28H,2,5-6,11-12H2,(H,36,37)
InChIKeyKEMREMBMPVAZFY-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-chlorophenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23848286
1-(cyclopentanecarbonyl)-4-(4-methylbenzoyl)-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23769151
3-(4-tert-butylphenyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23959901
4-(3-chlorobenzoyl)-1-(cyclopropanecarbonyl)-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxamide
CID 23740266
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607
4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674341
(3-chlorophenyl)-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone
CID 26334488
3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23799981
1-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-4-(3-methylbenzoyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 23908759
(3-chlorophenyl)-[(2S)-2-thiophen-2-yl-1,3-thiazolidin-3-yl]methanone
CID 815506
4-(4-methylbenzoyl)-1-[(4-methylphenyl)carbamoyl]-5-phenyl-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 23913032

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23851208) is 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is O=C(c1cccc(Cl)c1)C1C(c2cccs2)C(C(=O)O)N(C(=O)C2CCCCC2)C1C=Cc1ccccc1.
What is the InChIKey of 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is KEMREMBMPVAZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO4S/c32-23-14-7-13-22(19-23)29(34)26-24(17-16-20-9-3-1-4-10-20)33(30(35)21-11-5-2-6-12-21)28(31(36)37)27(26)25-15-8-18-38-25/h1,3-4,7-10,13-19,21,24,26-28H,2,5-6,11-12H2,(H,36,37).
What are the key properties of 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-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 4-(3-chlorobenzoyl)-1-(cyclohexanecarbonyl)-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23851208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).