[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate

C24H22F3NO4 — CID 135075265

IUPAC[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)C(=C\C(C)=C\c1ccccc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO4/c1-4-31-23(30)21(15-16(2)14-18-8-6-5-7-9-18)17(3)28-32-22(29)19-10-12-20(13-11-19)24(25,26)27/h5-15H,4H2,1-3H3/b16-14+,21-15-,28-17+
InChIKeyIYBUZSTWYMLKGO-LMDZQOKXSA-N
MW445.44 g/mol
LogP5.83
Rot. Bonds7

About [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate

[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate (PubChem CID 135075265) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
PubChem CID135075265
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
SMILESCCOC(=O)C(=C\C(C)=C\c1ccccc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO4/c1-4-31-23(30)21(15-16(2)14-18-8-6-5-7-9-18)17(3)28-32-22(29)19-10-12-20(13-11-19)24(25,26)27/h5-15H,4H2,1-3H3/b16-14+,21-15-,28-17+
InChIKeyIYBUZSTWYMLKGO-LMDZQOKXSA-N
XLogP5.83
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate (CID 135075265) is [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate is CCOC(=O)C(=C\C(C)=C\c1ccccc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The InChIKey is IYBUZSTWYMLKGO-LMDZQOKXSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-4-31-23(30)21(15-16(2)14-18-8-6-5-7-9-18)17(3)28-32-22(29)19-10-12-20(13-11-19)24(25,26)27/h5-15H,4H2,1-3H3/b16-14+,21-15-,28-17+.
What are the key properties of [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate has a molecular weight of 445.44 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 135075265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).