1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene

C33H33F3O — CID 67739029

IUPAC1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
SMILESC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H33F3O/c1-3-21-4-6-22(7-5-21)23-8-10-24(11-9-23)27-16-17-28(30(34)20-27)25-12-14-26(15-13-25)29-18-19-31(37-2)33(36)32(29)35/h3,10,12-23H,1,4-9,11H2,2H3
InChIKeyANCFFNMJZHQCKR-UHFFFAOYSA-N
MW502.62 g/mol
LogP9.62
Rot. Bonds6

About 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 67739029) has the molecular formula C33H33F3O and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
PubChem CID67739029
Molecular FormulaC33H33F3O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
SMILESC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H33F3O/c1-3-21-4-6-22(7-5-21)23-8-10-24(11-9-23)27-16-17-28(30(34)20-27)25-12-14-26(15-13-25)29-18-19-31(37-2)33(36)32(29)35/h3,10,12-23H,1,4-9,11H2,2H3
InChIKeyANCFFNMJZHQCKR-UHFFFAOYSA-N
XLogP9.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene with MolForge

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Related Compounds

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-1-enoxy]benzene
CID 88998246
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-methoxybenzene
CID 67739436
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345703
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene
CID 67739102
1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731204
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
(E)-4-[4-[4-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]cyclohexyl]but-1-en-1-ol
CID 88998401
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67739355
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345698
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene (CID 67739029) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene is C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OC)c(F)c5F)cc4)c(F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is ANCFFNMJZHQCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3O/c1-3-21-4-6-22(7-5-21)23-8-10-24(11-9-23)27-16-17-28(30(34)20-27)25-12-14-26(15-13-25)29-18-19-31(37-2)33(36)32(29)35/h3,10,12-23H,1,4-9,11H2,2H3.
What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene?
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 502.62 g/mol, XLogP of 9.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 67739029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).