2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile

C24H18F3NO2 — CID 170023970

IUPAC2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2cccc(C3=CCCC=C3)c2C#N)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C24H18F3NO2/c1-30-23-13-18(22(24(25,26)27)12-19(23)15-29)11-10-17-8-5-9-20(21(17)14-28)16-6-3-2-4-7-16/h3,5-13,15H,2,4H2,1H3/b11-10+
InChIKeyQFRSNFNSGFYMCP-ZHACJKMWSA-N
MW409.41 g/mol
LogP6.30
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile

2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile (PubChem CID 170023970) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile
PubChem CID170023970
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile
SMILESCOc1cc(/C=C/c2cccc(C3=CCCC=C3)c2C#N)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C24H18F3NO2/c1-30-23-13-18(22(24(25,26)27)12-19(23)15-29)11-10-17-8-5-9-20(21(17)14-28)16-6-3-2-4-7-16/h3,5-13,15H,2,4H2,1H3/b11-10+
InChIKeyQFRSNFNSGFYMCP-ZHACJKMWSA-N
XLogP6.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile (CID 170023970) is 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile is COc1cc(/C=C/c2cccc(C3=CCCC=C3)c2C#N)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The InChIKey is QFRSNFNSGFYMCP-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-30-23-13-18(22(24(25,26)27)12-19(23)15-29)11-10-17-8-5-9-20(21(17)14-28)16-6-3-2-4-7-16/h3,5-13,15H,2,4H2,1H3/b11-10+.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile has a molecular weight of 409.41 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 170023970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).