(2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C25H18F6N2O2 — CID 87621446

IUPAC(2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)NC1=CC=CCC1=NO
InChIInChI=1S/C25H18F6N2O2/c26-24(27,28)18-12-8-16(9-13-18)20(17-10-14-19(15-11-17)25(29,30)31)4-3-7-23(34)32-21-5-1-2-6-22(21)33-35/h1-5,7-15,35H,6H2,(H,32,34)/b7-3+,33-22?
InChIKeyGQLMLPHCGCLZDZ-VXQLPFRFSA-N
MW492.42 g/mol
LogP6.50
Rot. Bonds5

About (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87621446) has the molecular formula C25H18F6N2O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID87621446
Molecular FormulaC25H18F6N2O2
Molecular Weight492.42 g/mol
Exact Mass492.13
IUPAC Name(2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)NC1=CC=CCC1=NO
InChIInChI=1S/C25H18F6N2O2/c26-24(27,28)18-12-8-16(9-13-18)20(17-10-14-19(15-11-17)25(29,30)31)4-3-7-23(34)32-21-5-1-2-6-22(21)33-35/h1-5,7-15,35H,6H2,(H,32,34)/b7-3+,33-22?
InChIKeyGQLMLPHCGCLZDZ-VXQLPFRFSA-N
XLogP6.50
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87621446) is (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)NC1=CC=CCC1=NO.
What is the InChIKey of (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is GQLMLPHCGCLZDZ-VXQLPFRFSA-N. The full InChI is InChI=1S/C25H18F6N2O2/c26-24(27,28)18-12-8-16(9-13-18)20(17-10-14-19(15-11-17)25(29,30)31)4-3-7-23(34)32-21-5-1-2-6-22(21)33-35/h1-5,7-15,35H,6H2,(H,32,34)/b7-3+,33-22?.
What are the key properties of (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 492.42 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(6-hydroxyiminocyclohexa-1,3-dien-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87621446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).