ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate

C17H16N2O4 — CID 12848044

IUPACethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O4/c1-2-23-17(20)12-16(13-6-4-3-5-7-13)18-14-8-10-15(11-9-14)19(21)22/h3-12,18H,2H2,1H3/b16-12-
InChIKeyBGUOWAWTDCIBFE-VBKFSLOCSA-N
MW312.33 g/mol
LogP3.61
Rot. Bonds6

About ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate

ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate (PubChem CID 12848044) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate
PubChem CID12848044
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Nameethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H16N2O4/c1-2-23-17(20)12-16(13-6-4-3-5-7-13)18-14-8-10-15(11-9-14)19(21)22/h3-12,18H,2H2,1H3/b16-12-
InChIKeyBGUOWAWTDCIBFE-VBKFSLOCSA-N
XLogP3.61
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.61
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-Methyl-4-[(E)-2-(4-nitro-phenyl)-vinyl]-6-phenyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 10600124
2-Methyl-4-[(E)-2-(2-nitro-phenyl)-vinyl]-6-phenyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 10813915
5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11798724
1,4-Dihydropyridine, 3,5-di[carbethoxy]-6-methyl-2-[4-nitrophenyl]-4-(2-phenylvinyl)-
CID 5364053
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508563
Ethyl 6-nitro-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 13106328
ethyl (E)-2-cyano-3-(4-nitroanilino)-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11501779
ethyl (E)-2-cyano-3-(4-nitroanilino)-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 11632322
ethyl (Z)-3-(4-fluoroanilino)-3-phenylprop-2-enoate
CID 102036367
ethyl (Z)-3-phenyl-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 139253528
F0011-0786
CID 766186
Z-3-phenyl-3-phenylamino acrylic acid ethylester
CID 5381921

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate (CID 12848044) is ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate is CCOC(=O)/C=C(\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate?
The InChIKey is BGUOWAWTDCIBFE-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-2-23-17(20)12-16(13-6-4-3-5-7-13)18-14-8-10-15(11-9-14)19(21)22/h3-12,18H,2H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate?
ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate has a molecular weight of 312.33 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-nitroanilino)-3-phenylprop-2-enoate is sourced from PubChem (CID 12848044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).