[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C21H16N2O5 — CID 2426056

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12
InChIInChI=1S/C21H16N2O5/c24-20(22-19-7-3-5-16-4-1-2-6-18(16)19)14-28-21(25)13-10-15-8-11-17(12-9-15)23(26)27/h1-13H,14H2,(H,22,24)/b13-10+
InChIKeyDJUKQBMLNBOQDC-JLHYYAGUSA-N
MW376.37 g/mol
LogP3.94
Rot. Bonds6

About [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2426056) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2426056
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12
InChIInChI=1S/C21H16N2O5/c24-20(22-19-7-3-5-16-4-1-2-6-18(16)19)14-28-21(25)13-10-15-8-11-17(12-9-15)23(26)27/h1-13H,14H2,(H,22,24)/b13-10+
InChIKeyDJUKQBMLNBOQDC-JLHYYAGUSA-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-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883133
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808495
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 875621
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3919410

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2426056) is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is DJUKQBMLNBOQDC-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-20(22-19-7-3-5-16-4-1-2-6-18(16)19)14-28-21(25)13-10-15-8-11-17(12-9-15)23(26)27/h1-13H,14H2,(H,22,24)/b13-10+.
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-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-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2426056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).