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

C30H22ClFN2O6S — CID 23737656

IUPAC4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C30H22ClFN2O6S/c1-30(29(37)38)25(23-12-5-13-41-23)24(27(35)18-7-2-9-20(31)14-18)26(17-6-4-11-22(16-17)34(39)40)33(30)28(36)19-8-3-10-21(32)15-19/h2-16,24-26H,1H3,(H,37,38)
InChIKeyUUFBSQKJQRSTKP-UHFFFAOYSA-N
MW593.03 g/mol
LogP6.77
Rot. Bonds7

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

4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 23737656) has the molecular formula C30H22ClFN2O6S and a molecular weight of 593.03 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID23737656
Molecular FormulaC30H22ClFN2O6S
Molecular Weight593.03 g/mol
Exact Mass592.09
IUPAC Name4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C30H22ClFN2O6S/c1-30(29(37)38)25(23-12-5-13-41-23)24(27(35)18-7-2-9-20(31)14-18)26(17-6-4-11-22(16-17)34(39)40)33(30)28(36)19-8-3-10-21(32)15-19/h2-16,24-26H,1H3,(H,37,38)
InChIKeyUUFBSQKJQRSTKP-UHFFFAOYSA-N
XLogP6.77
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 23737656) is 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(c2cccs2)C(C(=O)c2cccc(Cl)c2)C(c2cccc([N+](=O)[O-])c2)N1C(=O)c1cccc(F)c1.
What is the InChIKey of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is UUFBSQKJQRSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN2O6S/c1-30(29(37)38)25(23-12-5-13-41-23)24(27(35)18-7-2-9-20(31)14-18)26(17-6-4-11-22(16-17)34(39)40)33(30)28(36)19-8-3-10-21(32)15-19/h2-16,24-26H,1H3,(H,37,38).
What are the key properties of 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid?
4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 593.03 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-1-(3-fluorobenzoyl)-2-methyl-5-(3-nitrophenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23737656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).