ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate

C18H14F3NO3 — CID 10337861

IUPACethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(/N=C1C=CC(=O)C=C1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H14F3NO3/c1-2-25-17(24)15(12-6-4-3-5-7-12)16(18(19,20)21)22-13-8-10-14(23)11-9-13/h3-11H,2H2,1H3/b16-15+
InChIKeyOWZVYMTVWJQJJZ-FOCLMDBBSA-N
MW349.31 g/mol
LogP3.66
Rot. Bonds4

About ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate

ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate (PubChem CID 10337861) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate
PubChem CID10337861
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(/N=C1C=CC(=O)C=C1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H14F3NO3/c1-2-25-17(24)15(12-6-4-3-5-7-12)16(18(19,20)21)22-13-8-10-14(23)11-9-13/h3-11H,2H2,1H3/b16-15+
InChIKeyOWZVYMTVWJQJJZ-FOCLMDBBSA-N
XLogP3.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzoic anhydride mono-[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)imine
CID 5369685
Ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 54204688
Ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-yl-3,4-dihydropyridine-5-carboxylate
CID 54253706
Ethyl 3-acetyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 54567498
ethyl 3-[(2,6-difluorophenyl)methyl]-2,6-dimethyl-4-oxo-3H-pyridine-5-carboxylate
CID 69840970
2-methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91226457
Ethyl 2-methyl-4-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
CID 7895066
ethyl (4S,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11895229
ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11918344
ethyl 2,6-dimethyl-4-oxo-3-phenyl-3H-pyridine-5-carboxylate
CID 70373265
ethyl (4S)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 7432539
ethyl (4R)-3-butanoyl-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 7432540

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate (CID 10337861) is ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate is CCOC(=O)/C(=C(/N=C1C=CC(=O)C=C1)C(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate?
The InChIKey is OWZVYMTVWJQJJZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-2-25-17(24)15(12-6-4-3-5-7-12)16(18(19,20)21)22-13-8-10-14(23)11-9-13/h3-11H,2H2,1H3/b16-15+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate has a molecular weight of 349.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-phenylbut-2-enoate is sourced from PubChem (CID 10337861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).