(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate

C22H18N2O6 — CID 2935824

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc2ccccc2c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O6/c25-20(17-6-5-15-3-1-2-4-16(15)13-17)14-30-22(27)12-11-21(26)23-18-7-9-19(10-8-18)24(28)29/h1-10,13H,11-12,14H2,(H,23,26)
InChIKeyLDTAQPZWJXRWEN-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.89
Rot. Bonds8

About (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate

(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 2935824) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID2935824
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccc2ccccc2c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O6/c25-20(17-6-5-15-3-1-2-4-16(15)13-17)14-30-22(27)12-11-21(26)23-18-7-9-19(10-8-18)24(28)29/h1-10,13H,11-12,14H2,(H,23,26)
InChIKeyLDTAQPZWJXRWEN-UHFFFAOYSA-N
XLogP3.89
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
CID 3430720
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobutanoate
CID 4593726
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
N-(4-fluoro-3-nitrophenyl)-4-naphthalen-2-yl-4-oxobutanamide
CID 9077002

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate (CID 2935824) is (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccc2ccccc2c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is LDTAQPZWJXRWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-20(17-6-5-15-3-1-2-4-16(15)13-17)14-30-22(27)12-11-21(26)23-18-7-9-19(10-8-18)24(28)29/h1-10,13H,11-12,14H2,(H,23,26).
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate?
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 406.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2935824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).