4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid

C24H17Cl2NO5 — CID 504969

IUPAC4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C24H17Cl2NO5/c25-19-11-6-15(12-20(19)26)14-27(18-9-7-17(8-10-18)24(31)32)22(29)13-21(28)23(30)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,31,32)
InChIKeyDMUUMOYZLZIWCZ-UHFFFAOYSA-N
MW470.31 g/mol
LogP5.07
Rot. Bonds8

About 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid

4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid (PubChem CID 504969) has the molecular formula C24H17Cl2NO5 and a molecular weight of 470.31 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid
PubChem CID504969
Molecular FormulaC24H17Cl2NO5
Molecular Weight470.31 g/mol
Exact Mass469.05
IUPAC Name4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C24H17Cl2NO5/c25-19-11-6-15(12-20(19)26)14-27(18-9-7-17(8-10-18)24(31)32)22(29)13-21(28)23(30)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,31,32)
InChIKeyDMUUMOYZLZIWCZ-UHFFFAOYSA-N
XLogP5.07
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid (CID 504969) is 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1)C(=O)c1ccccc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid?
The InChIKey is DMUUMOYZLZIWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO5/c25-19-11-6-15(12-20(19)26)14-27(18-9-7-17(8-10-18)24(31)32)22(29)13-21(28)23(30)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,31,32).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid?
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid has a molecular weight of 470.31 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-4-phenylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 504969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).