5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid

C26H24ClNO5 — CID 141378933

IUPAC5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1OC
InChIInChI=1S/C26H24ClNO5/c1-32-22-15-12-17(16-8-4-3-5-9-16)23(24(22)33-2)25(29)28-20(13-14-21(28)26(30)31)18-10-6-7-11-19(18)27/h3-12,15,20-21H,13-14H2,1-2H3,(H,30,31)
InChIKeyQQZHFYNHTJLHBN-UHFFFAOYSA-N
MW465.93 g/mol
LogP5.45
Rot. Bonds6

About 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid

5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 141378933) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID141378933
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1OC
InChIInChI=1S/C26H24ClNO5/c1-32-22-15-12-17(16-8-4-3-5-9-16)23(24(22)33-2)25(29)28-20(13-14-21(28)26(30)31)18-10-6-7-11-19(18)27/h3-12,15,20-21H,13-14H2,1-2H3,(H,30,31)
InChIKeyQQZHFYNHTJLHBN-UHFFFAOYSA-N
XLogP5.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid (CID 141378933) is 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1OC.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QQZHFYNHTJLHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-32-22-15-12-17(16-8-4-3-5-9-16)23(24(22)33-2)25(29)28-20(13-14-21(28)26(30)31)18-10-6-7-11-19(18)27/h3-12,15,20-21H,13-14H2,1-2H3,(H,30,31).
What are the key properties of 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 465.93 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,3-dimethoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141378933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).