4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

C22H17Cl2NO4 — CID 504919

IUPAC4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1cc(Cl)cc(Cl)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H17Cl2NO4/c23-18-8-15(9-19(24)10-18)13-25(21(27)11-20(26)22(28)29)12-14-5-6-16-3-1-2-4-17(16)7-14/h1-10H,11-13H2,(H,28,29)
InChIKeyQSVGJYHWLUZAEP-UHFFFAOYSA-N
MW430.29 g/mol
LogP4.72
Rot. Bonds7

About 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504919) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504919
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1cc(Cl)cc(Cl)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H17Cl2NO4/c23-18-8-15(9-19(24)10-18)13-25(21(27)11-20(26)22(28)29)12-14-5-6-16-3-1-2-4-17(16)7-14/h1-10H,11-13H2,(H,28,29)
InChIKeyQSVGJYHWLUZAEP-UHFFFAOYSA-N
XLogP4.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
N-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
4-[(3,4-Dichlorobenzyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoic acid
CID 504883
4-[2-Naphthylmethyl(3-phenylpropyl)amino]-2,4-dioxo-butanoic acid
CID 504906
N-(3,5-Dichloro-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504910
N-(2,4-Dichloro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504925
4-[Isopentyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504926
N-Cyclohexylmethyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504929
N-Isobutyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504934
N-Benzyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504935
N-Naphthalen-2-ylmethyl-2-oxo-N-phenethyl-succinamic acid
CID 504936

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (CID 504919) is 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1cc(Cl)cc(Cl)c1)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is QSVGJYHWLUZAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c23-18-8-15(9-19(24)10-18)13-25(21(27)11-20(26)22(28)29)12-14-5-6-16-3-1-2-4-17(16)7-14/h1-10H,11-13H2,(H,28,29).
What are the key properties of 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 430.29 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).