[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C24H20N2O6 — CID 2092492

IUPAC[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20N2O6/c27-23(17-32-24(28)14-9-18-7-4-8-21(15-18)26(29)30)25-20-10-12-22(13-11-20)31-16-19-5-2-1-3-6-19/h1-15H,16-17H2,(H,25,27)/b14-9+
InChIKeyNIBWSOMYSYDOKR-NTEUORMPSA-N
MW432.43 g/mol
LogP4.37
Rot. Bonds9

About [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2092492) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2092492
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H20N2O6/c27-23(17-32-24(28)14-9-18-7-4-8-21(15-18)26(29)30)25-20-10-12-22(13-11-20)31-16-19-5-2-1-3-6-19/h1-15H,16-17H2,(H,25,27)/b14-9+
InChIKeyNIBWSOMYSYDOKR-NTEUORMPSA-N
XLogP4.37
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-ylamino)-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3919410
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567847
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4554872
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18207237
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17176458
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567953
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2092492) is [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is NIBWSOMYSYDOKR-NTEUORMPSA-N. The full InChI is InChI=1S/C24H20N2O6/c27-23(17-32-24(28)14-9-18-7-4-8-21(15-18)26(29)30)25-20-10-12-22(13-11-20)31-16-19-5-2-1-3-6-19/h1-15H,16-17H2,(H,25,27)/b14-9+.
What are the key properties of [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 432.43 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylmethoxyanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2092492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).