1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene

C28H27F3O — CID 143909383

IUPAC1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C2=CCC(/C=C/C3=CC=C(c4ccc(C)cc4)C(F)C3F)CC2)c(F)c1
InChIInChI=1S/C28H27F3O/c1-18-3-8-21(9-4-18)25-15-13-22(27(30)28(25)31)12-7-19-5-10-20(11-6-19)24-16-14-23(32-2)17-26(24)29/h3-4,7-10,12-17,19,27-28H,5-6,11H2,1-2H3/b12-7+
InChIKeyCUCMLOWARRELIP-KPKJPENVSA-N
MW436.52 g/mol
LogP7.58
Rot. Bonds5

About 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene

1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene (PubChem CID 143909383) has the molecular formula C28H27F3O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene
PubChem CID143909383
Molecular FormulaC28H27F3O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C2=CCC(/C=C/C3=CC=C(c4ccc(C)cc4)C(F)C3F)CC2)c(F)c1
InChIInChI=1S/C28H27F3O/c1-18-3-8-21(9-4-18)25-15-13-22(27(30)28(25)31)12-7-19-5-10-20(11-6-19)24-16-14-23(32-2)17-26(24)29/h3-4,7-10,12-17,19,27-28H,5-6,11H2,1-2H3/b12-7+
InChIKeyCUCMLOWARRELIP-KPKJPENVSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene (CID 143909383) is 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene is COc1ccc(C2=CCC(/C=C/C3=CC=C(c4ccc(C)cc4)C(F)C3F)CC2)c(F)c1.
What is the InChIKey of 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene?
The InChIKey is CUCMLOWARRELIP-KPKJPENVSA-N. The full InChI is InChI=1S/C28H27F3O/c1-18-3-8-21(9-4-18)25-15-13-22(27(30)28(25)31)12-7-19-5-10-20(11-6-19)24-16-14-23(32-2)17-26(24)29/h3-4,7-10,12-17,19,27-28H,5-6,11H2,1-2H3/b12-7+.
What are the key properties of 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene?
1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene has a molecular weight of 436.52 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexen-1-yl]-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 143909383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).