4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid

C22H16BrCl2NO5 — CID 504928

IUPAC4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
SMILESCOc1ccc2cc(CN(C(=O)CC(=O)C(=O)O)c3ccc(Cl)c(Cl)c3)ccc2c1Br
InChIInChI=1S/C22H16BrCl2NO5/c1-31-19-7-3-13-8-12(2-5-15(13)21(19)23)11-26(20(28)10-18(27)22(29)30)14-4-6-16(24)17(25)9-14/h2-9H,10-11H2,1H3,(H,29,30)
InChIKeyQJSXLGHTLSHYPL-UHFFFAOYSA-N
MW525.18 g/mol
LogP5.49
Rot. Bonds7

About 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid

4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid (PubChem CID 504928) has the molecular formula C22H16BrCl2NO5 and a molecular weight of 525.18 g/mol. Its IUPAC name is 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
PubChem CID504928
Molecular FormulaC22H16BrCl2NO5
Molecular Weight525.18 g/mol
Exact Mass522.96
IUPAC Name4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
SMILESCOc1ccc2cc(CN(C(=O)CC(=O)C(=O)O)c3ccc(Cl)c(Cl)c3)ccc2c1Br
InChIInChI=1S/C22H16BrCl2NO5/c1-31-19-7-3-13-8-12(2-5-15(13)21(19)23)11-26(20(28)10-18(27)22(29)30)14-4-6-16(24)17(25)9-14/h2-9H,10-11H2,1H3,(H,29,30)
InChIKeyQJSXLGHTLSHYPL-UHFFFAOYSA-N
XLogP5.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.18
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
CID 504981
4-[(3,4-dichlorophenyl)methyl-(3,4-dioxo-5-phenylpentanoyl)amino]benzoic acid
CID 504973
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505309
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
CID 504949
2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
CID 15284124
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100703024
tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
CID 505575
2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
CID 505727
(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one
CID 18462437
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100508191
N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
CID 505301
4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid
CID 90817927

Frequently Asked Questions

What is the IUPAC name of 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid (CID 504928) is 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid is COc1ccc2cc(CN(C(=O)CC(=O)C(=O)O)c3ccc(Cl)c(Cl)c3)ccc2c1Br.
What is the InChIKey of 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
The InChIKey is QJSXLGHTLSHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2NO5/c1-31-19-7-3-13-8-12(2-5-15(13)21(19)23)11-26(20(28)10-18(27)22(29)30)14-4-6-16(24)17(25)9-14/h2-9H,10-11H2,1H3,(H,29,30).
What are the key properties of 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid?
4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid has a molecular weight of 525.18 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).