4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid

C25H19Cl2NO5 — CID 504973

IUPAC4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H19Cl2NO5/c26-20-11-6-17(12-21(20)27)15-28(19-9-7-18(8-10-19)25(32)33)24(31)14-23(30)22(29)13-16-4-2-1-3-5-16/h1-12H,13-15H2,(H,32,33)
InChIKeyLASMONZVKNKVBS-UHFFFAOYSA-N
MW484.34 g/mol
LogP5.00
Rot. Bonds9

About 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid

4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid (PubChem CID 504973) has the molecular formula C25H19Cl2NO5 and a molecular weight of 484.34 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
PubChem CID504973
Molecular FormulaC25H19Cl2NO5
Molecular Weight484.34 g/mol
Exact Mass483.06
IUPAC Name4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C25H19Cl2NO5/c26-20-11-6-17(12-21(20)27)15-28(19-9-7-18(8-10-19)25(32)33)24(31)14-23(30)22(29)13-16-4-2-1-3-5-16/h1-12H,13-15H2,(H,32,33)
InChIKeyLASMONZVKNKVBS-UHFFFAOYSA-N
XLogP5.00
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 55.00
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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Related Compounds

4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
CID 504981
2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
CID 505684
4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
CID 90687865
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
CID 505274
3-(N-[2-(3,4-dichlorophenyl)acetyl]anilino)propanoic acid
CID 66759854
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
4-[(3,4-dimethylphenyl)methyl-[4-[methyl(2-methylbutan-2-yl)amino]-3,4-dioxobutanoyl]amino]benzoic acid
CID 142214563
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
CID 504949
2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
CID 505727
1-benzyl-1-(3,4-dichlorophenyl)-3,3-dimethylurea
CID 53440487
4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
CID 504928
N-benzyl-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-4-chlorobenzamide
CID 46045826

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid (CID 504973) is 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid?
The InChIKey is LASMONZVKNKVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO5/c26-20-11-6-17(12-21(20)27)15-28(19-9-7-18(8-10-19)25(32)33)24(31)14-23(30)22(29)13-16-4-2-1-3-5-16/h1-12H,13-15H2,(H,32,33).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid?
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid has a molecular weight of 484.34 g/mol, XLogP of 5.00, 9 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-5-phenylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).