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

C32H25ClFNO4S — CID 23765560

IUPAC4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(C=Cc2ccccc2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C32H25ClFNO4S/c1-32(31(38)39)28(26-14-7-17-40-26)27(29(36)21-10-5-12-23(33)18-21)25(16-15-20-8-3-2-4-9-20)35(32)30(37)22-11-6-13-24(34)19-22/h2-19,25,27-28H,1H3,(H,38,39)
InChIKeyQDDGRIAJTDDWHL-UHFFFAOYSA-N
MW574.07 g/mol
LogP7.20
Rot. Bonds7

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

4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23765560) has the molecular formula C32H25ClFNO4S and a molecular weight of 574.07 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23765560
Molecular FormulaC32H25ClFNO4S
Molecular Weight574.07 g/mol
Exact Mass573.12
IUPAC Name4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(C=Cc2ccccc2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C32H25ClFNO4S/c1-32(31(38)39)28(26-14-7-17-40-26)27(29(36)21-10-5-12-23(33)18-21)25(16-15-20-8-3-2-4-9-20)35(32)30(37)22-11-6-13-24(34)19-22/h2-19,25,27-28H,1H3,(H,38,39)
InChIKeyQDDGRIAJTDDWHL-UHFFFAOYSA-N
XLogP7.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.07
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23765560) is 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(C=Cc2ccccc2)N1C(=O)c1cccc(F)c1.
What is the InChIKey of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is QDDGRIAJTDDWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClFNO4S/c1-32(31(38)39)28(26-14-7-17-40-26)27(29(36)21-10-5-12-23(33)18-21)25(16-15-20-8-3-2-4-9-20)35(32)30(37)22-11-6-13-24(34)19-22/h2-19,25,27-28H,1H3,(H,38,39).
What are the key properties of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 574.07 g/mol, XLogP of 7.20, 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-(3-fluorobenzoyl)-2-methyl-5-(2-phenylethenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23765560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).