2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid

C26H18Cl5NO5 — CID 10167628

IUPAC2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(Cl)c(Cl)c2)C1c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C26H18Cl5NO5/c27-15-9-16(21(31)20(30)10-15)22-17(24(34)35)12-26(25(36)37,11-13-4-2-1-3-5-13)32(22)23(33)14-6-7-18(28)19(29)8-14/h1-10,17,22H,11-12H2,(H,34,35)(H,36,37)
InChIKeyCDLVVEFWFRQUOG-UHFFFAOYSA-N
MW601.70 g/mol
LogP7.31
Rot. Bonds6

About 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid

2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10167628) has the molecular formula C26H18Cl5NO5 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid
PubChem CID10167628
Molecular FormulaC26H18Cl5NO5
Molecular Weight601.70 g/mol
Exact Mass598.96
IUPAC Name2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(Cl)c(Cl)c2)C1c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C26H18Cl5NO5/c27-15-9-16(21(31)20(30)10-15)22-17(24(34)35)12-26(25(36)37,11-13-4-2-1-3-5-13)32(22)23(33)14-6-7-18(28)19(29)8-14/h1-10,17,22H,11-12H2,(H,34,35)(H,36,37)
InChIKeyCDLVVEFWFRQUOG-UHFFFAOYSA-N
XLogP7.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid (CID 10167628) is 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid is O=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(Cl)c(Cl)c2)C1c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is CDLVVEFWFRQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl5NO5/c27-15-9-16(21(31)20(30)10-15)22-17(24(34)35)12-26(25(36)37,11-13-4-2-1-3-5-13)32(22)23(33)14-6-7-18(28)19(29)8-14/h1-10,17,22H,11-12H2,(H,34,35)(H,36,37).
What are the key properties of 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid?
2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 601.70 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3,4-dichlorobenzoyl)-5-(2,3,5-trichlorophenyl)pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10167628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).