2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene

C40H47F3 — CID 77345625

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
SMILESCC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C40H47F3/c1-3-5-7-9-28-11-13-29(14-12-28)30-15-17-31(18-16-30)35-24-25-36(38(41)27-35)32-19-21-33(22-20-32)37-26-23-34(10-8-6-4-2)39(42)40(37)43/h3,5,17,19-30H,4,6-16,18H2,1-2H3
InChIKeyFYEZDMLIYCXCTD-UHFFFAOYSA-N
MW584.81 g/mol
LogP12.52
Rot. Bonds11

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene (PubChem CID 77345625) has the molecular formula C40H47F3 and a molecular weight of 584.81 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
PubChem CID77345625
Molecular FormulaC40H47F3
Molecular Weight584.81 g/mol
Exact Mass584.36
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
SMILESCC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
InChIInChI=1S/C40H47F3/c1-3-5-7-9-28-11-13-29(14-12-28)30-15-17-31(18-16-30)35-24-25-36(38(41)27-35)32-19-21-33(22-20-32)37-26-23-34(10-8-6-4-2)39(42)40(37)43/h3,5,17,19-30H,4,6-16,18H2,1-2H3
InChIKeyFYEZDMLIYCXCTD-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738918
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
CID 77345707
1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738932
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
CID 143772861
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 77343820
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691
1-[4-[4-(4-butylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-3-enylbenzene
CID 77343763
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67740179

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene (CID 77345625) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene is CC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene?
The InChIKey is FYEZDMLIYCXCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3/c1-3-5-7-9-28-11-13-29(14-12-28)30-15-17-31(18-16-30)35-24-25-36(38(41)27-35)32-19-21-33(22-20-32)37-26-23-34(10-8-6-4-2)39(42)40(37)43/h3,5,17,19-30H,4,6-16,18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene?
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene has a molecular weight of 584.81 g/mol, XLogP of 12.52, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene is sourced from PubChem (CID 77345625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).