[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate

C21H16N2O5 — CID 3919410

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H16N2O5/c24-20(22-18-10-9-16-5-1-2-6-17(16)13-18)14-28-21(25)11-8-15-4-3-7-19(12-15)23(26)27/h1-13H,14H2,(H,22,24)
InChIKeyBSPKMHACHGORJK-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.94
Rot. Bonds6

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 3919410) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID3919410
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H16N2O5/c24-20(22-18-10-9-16-5-1-2-6-17(16)13-18)14-28-21(25)11-8-15-4-3-7-19(12-15)23(26)27/h1-13H,14H2,(H,22,24)
InChIKeyBSPKMHACHGORJK-UHFFFAOYSA-N
XLogP3.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2092492
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567953
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567979
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2413044
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760270
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate (CID 3919410) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc2ccccc2c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BSPKMHACHGORJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-20(22-18-10-9-16-5-1-2-6-17(16)13-18)14-28-21(25)11-8-15-4-3-7-19(12-15)23(26)27/h1-13H,14H2,(H,22,24).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 376.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3919410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).