5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid

C27H26ClNO3 — CID 141378942

IUPAC5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1
InChIInChI=1S/C27H26ClNO3/c1-2-8-18-13-14-20(19-9-4-3-5-10-19)22(17-18)26(30)29-24(15-16-25(29)27(31)32)21-11-6-7-12-23(21)28/h3-7,9-14,17,24-25H,2,8,15-16H2,1H3,(H,31,32)
InChIKeySRIGYBASMLJAKB-UHFFFAOYSA-N
MW447.96 g/mol
LogP6.39
Rot. Bonds6

About 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid

5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 141378942) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID141378942
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Name5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1
InChIInChI=1S/C27H26ClNO3/c1-2-8-18-13-14-20(19-9-4-3-5-10-19)22(17-18)26(30)29-24(15-16-25(29)27(31)32)21-11-6-7-12-23(21)28/h3-7,9-14,17,24-25H,2,8,15-16H2,1H3,(H,31,32)
InChIKeySRIGYBASMLJAKB-UHFFFAOYSA-N
XLogP6.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid (CID 141378942) is 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid is CCCc1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SRIGYBASMLJAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-2-8-18-13-14-20(19-9-4-3-5-10-19)22(17-18)26(30)29-24(15-16-25(29)27(31)32)21-11-6-7-12-23(21)28/h3-7,9-14,17,24-25H,2,8,15-16H2,1H3,(H,31,32).
What are the key properties of 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid?
5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 447.96 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2-phenyl-5-propylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141378942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).