2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one

C27H26F3NO — CID 91391948

IUPAC2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
SMILESC/N=C(/C(=CCC(C)C)C1=CC(c2cccc(C(F)(F)F)c2)C=CC1=O)c1ccccc1
InChIInChI=1S/C27H26F3NO/c1-18(2)12-14-23(26(31-3)19-8-5-4-6-9-19)24-17-21(13-15-25(24)32)20-10-7-11-22(16-20)27(28,29)30/h4-11,13-18,21H,12H2,1-3H3/b23-14?,31-26+
InChIKeyVGVWUJIEPAEJHT-MSZVJWRHSA-N
MW437.51 g/mol
LogP6.95
Rot. Bonds6

About 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one

2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one (PubChem CID 91391948) has the molecular formula C27H26F3NO and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
PubChem CID91391948
Molecular FormulaC27H26F3NO
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one
SMILESC/N=C(/C(=CCC(C)C)C1=CC(c2cccc(C(F)(F)F)c2)C=CC1=O)c1ccccc1
InChIInChI=1S/C27H26F3NO/c1-18(2)12-14-23(26(31-3)19-8-5-4-6-9-19)24-17-21(13-15-25(24)32)20-10-7-11-22(16-20)27(28,29)30/h4-11,13-18,21H,12H2,1-3H3/b23-14?,31-26+
InChIKeyVGVWUJIEPAEJHT-MSZVJWRHSA-N
XLogP6.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one (CID 91391948) is 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one is C/N=C(/C(=CCC(C)C)C1=CC(c2cccc(C(F)(F)F)c2)C=CC1=O)c1ccccc1.
What is the InChIKey of 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
The InChIKey is VGVWUJIEPAEJHT-MSZVJWRHSA-N. The full InChI is InChI=1S/C27H26F3NO/c1-18(2)12-14-23(26(31-3)19-8-5-4-6-9-19)24-17-21(13-15-25(24)32)20-10-7-11-22(16-20)27(28,29)30/h4-11,13-18,21H,12H2,1-3H3/b23-14?,31-26+.
What are the key properties of 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one?
2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one has a molecular weight of 437.51 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-methylimino-1-phenylhex-2-en-2-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91391948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).