1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene

C33H32F4O — CID 67739870

IUPAC1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCCCC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H32F4O/c1-2-20-38-29-19-18-28(32(36)33(29)37)25-14-12-24(13-15-25)27-17-16-26(30(34)31(27)35)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h2,10,12-19,21-22H,1,3-9,11,20H2
InChIKeyNOZZXMYGQLHZBX-UHFFFAOYSA-N
MW520.61 g/mol
LogP9.91
Rot. Bonds7

About 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene

1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene (PubChem CID 67739870) has the molecular formula C33H32F4O and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
PubChem CID67739870
Molecular FormulaC33H32F4O
Molecular Weight520.61 g/mol
Exact Mass520.24
IUPAC Name1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCCCC5)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C33H32F4O/c1-2-20-38-29-19-18-28(32(36)33(29)37)25-14-12-24(13-15-25)27-17-16-26(30(34)31(27)35)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h2,10,12-19,21-22H,1,3-9,11,20H2
InChIKeyNOZZXMYGQLHZBX-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 59.91
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-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
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-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67739466
1-[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]-4-ethenoxy-2,3-difluorobenzene
CID 170065989
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
1-(4-cyclohexylphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 134359475
(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
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
CID 59257281
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene (CID 67739870) is 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene is C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCCCC5)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is NOZZXMYGQLHZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4O/c1-2-20-38-29-19-18-28(32(36)33(29)37)25-14-12-24(13-15-25)27-17-16-26(30(34)31(27)35)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h2,10,12-19,21-22H,1,3-9,11,20H2.
What are the key properties of 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene?
1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 520.61 g/mol, XLogP of 9.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67739870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).