[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C20H16N2O6 — CID 2562569

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O6/c1-27-18-9-7-15(11-17(18)22(25)26)20(24)28-12-19(23)21-16-8-6-13-4-2-3-5-14(13)10-16/h2-11H,12H2,1H3,(H,21,23)
InChIKeyZKXMYIMYWYGUQB-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.55
Rot. Bonds6

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 2562569) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID2562569
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O6/c1-27-18-9-7-15(11-17(18)22(25)26)20(24)28-12-19(23)21-16-8-6-13-4-2-3-5-14(13)10-16/h2-11H,12H2,1H3,(H,21,23)
InChIKeyZKXMYIMYWYGUQB-UHFFFAOYSA-N
XLogP3.55
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.55
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

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2646233
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290462
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
(2-naphthalen-2-yl-2-oxoethyl) 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 16534890
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
CID 2628327

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 2562569) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is ZKXMYIMYWYGUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-27-18-9-7-15(11-17(18)22(25)26)20(24)28-12-19(23)21-16-8-6-13-4-2-3-5-14(13)10-16/h2-11H,12H2,1H3,(H,21,23).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 380.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 2562569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).