ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate

C19H17NO4 — CID 101496246

IUPACethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1cccc([N+](=O)[O-])c1)=C/c1ccccc1
InChIInChI=1S/C19H17NO4/c1-2-24-19(21)17(13-15-7-4-3-5-8-15)12-11-16-9-6-10-18(14-16)20(22)23/h3-14H,2H2,1H3/b12-11+,17-13+
InChIKeyCACQAECBQPCWNK-AETJLUGGSA-N
MW323.35 g/mol
LogP4.25
Rot. Bonds6

About ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate

ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate (PubChem CID 101496246) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate
PubChem CID101496246
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate
SMILESCCOC(=O)C(/C=C/c1cccc([N+](=O)[O-])c1)=C/c1ccccc1
InChIInChI=1S/C19H17NO4/c1-2-24-19(21)17(13-15-7-4-3-5-8-15)12-11-16-9-6-10-18(14-16)20(22)23/h3-14H,2H2,1H3/b12-11+,17-13+
InChIKeyCACQAECBQPCWNK-AETJLUGGSA-N
XLogP4.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-nitrocinnamate
CID 1268038
Dimethyl (4-nitrobenzylidene)malonate
CID 609671
Dimethyl 2-(2-nitrobenzylidene)malonate
CID 277385
Ethyl 2-(3-nitrobenzylidene)acetoacetate
CID 768581
2-Methoxyethyl 2-((3-nitrophenyl)methylene)acetoacetate
CID 2063485
Methyl (2E)-3-(3-nitrophenyl)-2-propenoate
CID 5354136
Methyl 3-(4-nitrophenyl)-2-propenoate
CID 5354137
Ethyl 3-nitrocinnamate
CID 5354248
Ethyl 3-(4-nitrophenyl)-2-propenoate
CID 95370
Tetrahydro-2-furanylmethyl 3-(3-nitrophenyl)acrylate
CID 5730070
Diethyl 2-(2-nitrobenzylidene)malonate
CID 231460
Dimethyl 3-nitrobenzylidenemalonate
CID 277557

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate?
The IUPAC name of ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate (CID 101496246) is ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate.
What is the SMILES notation for ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate?
The canonical SMILES for ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate is CCOC(=O)C(/C=C/c1cccc([N+](=O)[O-])c1)=C/c1ccccc1.
What is the InChIKey of ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate?
The InChIKey is CACQAECBQPCWNK-AETJLUGGSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-24-19(21)17(13-15-7-4-3-5-8-15)12-11-16-9-6-10-18(14-16)20(22)23/h3-14H,2H2,1H3/b12-11+,17-13+.
What are the key properties of ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate?
ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate has a molecular weight of 323.35 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate is sourced from PubChem (CID 101496246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).