1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene

C28H24ClF3O — CID 59257281

IUPAC1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
SMILESC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4Cl)cc3)c(F)c2F)CC1
InChIInChI=1S/C28H24ClF3O/c1-3-17-5-7-19(8-6-17)22-13-14-23(27(31)26(22)30)20-11-9-18(10-12-20)21-15-16-24(33-4-2)28(32)25(21)29/h3,7,9-17H,1,4-6,8H2,2H3
InChIKeyFAWZCKOQXCMUGB-UHFFFAOYSA-N
MW468.95 g/mol
LogP8.86
Rot. Bonds6

About 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene

1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene (PubChem CID 59257281) has the molecular formula C28H24ClF3O and a molecular weight of 468.95 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
PubChem CID59257281
Molecular FormulaC28H24ClF3O
Molecular Weight468.95 g/mol
Exact Mass468.15
IUPAC Name1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
SMILESC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4Cl)cc3)c(F)c2F)CC1
InChIInChI=1S/C28H24ClF3O/c1-3-17-5-7-19(8-6-17)22-13-14-23(27(31)26(22)30)20-11-9-18(10-12-20)21-15-16-24(33-4-2)28(32)25(21)29/h3,7,9-17H,1,4-6,8H2,2H3
InChIKeyFAWZCKOQXCMUGB-UHFFFAOYSA-N
XLogP8.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.95
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67731617
1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731204
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67739870
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 168776499
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607241
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene?
The IUPAC name of 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene (CID 59257281) is 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene?
The canonical SMILES for 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene is C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4Cl)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene?
The InChIKey is FAWZCKOQXCMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3O/c1-3-17-5-7-19(8-6-17)22-13-14-23(27(31)26(22)30)20-11-9-18(10-12-20)21-15-16-24(33-4-2)28(32)25(21)29/h3,7,9-17H,1,4-6,8H2,2H3.
What are the key properties of 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene?
1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene has a molecular weight of 468.95 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene is sourced from PubChem (CID 59257281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).