tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate

C25H23ClN2O6 — CID 505575

IUPACtert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H23ClN2O6/c1-25(2,3)34-24(31)22(29)14-23(30)27(19-10-11-20(26)21(13-19)28(32)33)15-16-8-9-17-6-4-5-7-18(17)12-16/h4-13H,14-15H2,1-3H3
InChIKeyZPNJSRXNWBITBM-UHFFFAOYSA-N
MW482.92 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate

tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate (PubChem CID 505575) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
PubChem CID505575
Molecular FormulaC25H23ClN2O6
Molecular Weight482.92 g/mol
Exact Mass482.12
IUPAC Nametert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H23ClN2O6/c1-25(2,3)34-24(31)22(29)14-23(30)27(19-10-11-20(26)21(13-19)28(32)33)15-16-8-9-17-6-4-5-7-18(17)12-16/h4-13H,14-15H2,1-3H3
InChIKeyZPNJSRXNWBITBM-UHFFFAOYSA-N
XLogP5.24
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
CID 90687865
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
CID 504949
2,4-dimethylpentan-2-yl 4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
CID 505684
2-chloro-4-[[4-(1-cyclohexyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
CID 505727
N-methyl-2-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-2-ylmethyl)acetamide
CID 115950185
4-[N-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoic acid
CID 504928
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
N-(3-acetylphenyl)-4-ethenylimino-N-(naphthalen-2-ylmethyl)-3-oxopentanamide
CID 142214435
2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
tert-butyl N-[ethylcarbamoyl(naphthalen-2-ylmethyl)amino]carbamate
CID 59015897
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate (CID 505575) is tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate?
The InChIKey is ZPNJSRXNWBITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-25(2,3)34-24(31)22(29)14-23(30)27(19-10-11-20(26)21(13-19)28(32)33)15-16-8-9-17-6-4-5-7-18(17)12-16/h4-13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate?
tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate has a molecular weight of 482.92 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-N-(naphthalen-2-ylmethyl)-3-nitroanilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).