4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid

C21H14BrCl2NO4 — CID 504916

IUPAC4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14BrCl2NO4/c22-20-13(6-5-12-3-1-2-4-15(12)20)11-25(19(27)10-18(26)21(28)29)14-7-8-16(23)17(24)9-14/h1-9H,10-11H2,(H,28,29)
InChIKeyAQMXPAABBDWZLY-UHFFFAOYSA-N
MW495.16 g/mol
LogP5.49
Rot. Bonds6

About 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid

4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid (PubChem CID 504916) has the molecular formula C21H14BrCl2NO4 and a molecular weight of 495.16 g/mol. Its IUPAC name is 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
PubChem CID504916
Molecular FormulaC21H14BrCl2NO4
Molecular Weight495.16 g/mol
Exact Mass492.95
IUPAC Name4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14BrCl2NO4/c22-20-13(6-5-12-3-1-2-4-15(12)20)11-25(19(27)10-18(26)21(28)29)14-7-8-16(23)17(24)9-14/h1-9H,10-11H2,(H,28,29)
InChIKeyAQMXPAABBDWZLY-UHFFFAOYSA-N
XLogP5.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.16
LogP ≤ 55.49
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'}

Analyze 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid with MolForge

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Related Compounds

N-(3,5-Dichloro-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504910
4-[3,4-dichloro-N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid
CID 504901
N-(6-Bromo-naphthalen-2-ylmethyl)-N-(3,4-dichloro-phenyl)-2-oxo-succinamic acid
CID 504909
N-(7-Cyano-naphthalen-2-ylmethyl)-N-(3,4-dichloro-phenyl)-2-oxo-succinamic acid
CID 504914
tert-butyl 4-[N-[(1-bromo-2-naphthyl)methyl]-3,4-dichloro-anilino]-2,4-dioxo-butanoate
CID 505561
4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
CID 142214479
4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
CID 90687865
tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
CID 142214411

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid (CID 504916) is 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1Br)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
The InChIKey is AQMXPAABBDWZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2NO4/c22-20-13(6-5-12-3-1-2-4-15(12)20)11-25(19(27)10-18(26)21(28)29)14-7-8-16(23)17(24)9-14/h1-9H,10-11H2,(H,28,29).
What are the key properties of 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid has a molecular weight of 495.16 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).