1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline

C25H20F3NO — CID 67907171

IUPAC1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline
SMILESFC(F)(F)c1cccc(COc2ccc3c(C=CC4=CCCC=C4)nccc3c2)c1
InChIInChI=1S/C25H20F3NO/c26-25(27,28)21-8-4-7-19(15-21)17-30-22-10-11-23-20(16-22)13-14-29-24(23)12-9-18-5-2-1-3-6-18/h2,4-16H,1,3,17H2
InChIKeyIKLFEHSOSKSXJD-UHFFFAOYSA-N
MW407.44 g/mol
LogP7.12
Rot. Bonds5

About 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline

1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline (PubChem CID 67907171) has the molecular formula C25H20F3NO and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline.

Molecular Properties

Compound Name1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline
PubChem CID67907171
Molecular FormulaC25H20F3NO
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline
SMILESFC(F)(F)c1cccc(COc2ccc3c(C=CC4=CCCC=C4)nccc3c2)c1
InChIInChI=1S/C25H20F3NO/c26-25(27,28)21-8-4-7-19(15-21)17-30-22-10-11-23-20(16-22)13-14-29-24(23)12-9-18-5-2-1-3-6-18/h2,4-16H,1,3,17H2
InChIKeyIKLFEHSOSKSXJD-UHFFFAOYSA-N
XLogP7.12
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline?
The IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline (CID 67907171) is 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline.
What is the SMILES notation for 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline?
The canonical SMILES for 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline is FC(F)(F)c1cccc(COc2ccc3c(C=CC4=CCCC=C4)nccc3c2)c1.
What is the InChIKey of 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline?
The InChIKey is IKLFEHSOSKSXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO/c26-25(27,28)21-8-4-7-19(15-21)17-30-22-10-11-23-20(16-22)13-14-29-24(23)12-9-18-5-2-1-3-6-18/h2,4-16H,1,3,17H2.
What are the key properties of 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline?
1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline has a molecular weight of 407.44 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexa-1,5-dien-1-ylethenyl)-6-[[3-(trifluoromethyl)phenyl]methoxy]isoquinoline is sourced from PubChem (CID 67907171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).