1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene

C39H47F3 — CID 77343820

IUPAC1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
SMILESCC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C39H47F3/c1-3-5-7-8-9-10-11-13-15-33-24-27-36(39(42)38(33)41)32-22-20-30(21-23-32)34-25-26-35(37(40)28-34)31-18-16-29(17-19-31)14-12-6-4-2/h4,6,18,20-29H,3,5,7-17,19H2,1-2H3
InChIKeyJVNWOSQLIXORBO-UHFFFAOYSA-N
MW572.80 g/mol
LogP12.66
Rot. Bonds15

About 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene

1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene (PubChem CID 77343820) has the molecular formula C39H47F3 and a molecular weight of 572.80 g/mol. Its IUPAC name is 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
PubChem CID77343820
Molecular FormulaC39H47F3
Molecular Weight572.80 g/mol
Exact Mass572.36
IUPAC Name1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
SMILESCC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C39H47F3/c1-3-5-7-8-9-10-11-13-15-33-24-27-36(39(42)38(33)41)32-22-20-30(21-23-32)34-25-26-35(37(40)28-34)31-18-16-29(17-19-31)14-12-6-4-2/h4,6,18,20-29H,3,5,7-17,19H2,1-2H3
InChIKeyJVNWOSQLIXORBO-UHFFFAOYSA-N
XLogP12.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 512.66
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-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731413
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67731697
1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
CID 76631767
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266
1-[4-[4-(4-butylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-3-enylbenzene
CID 77343763
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 77345625
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
CID 77345707
1-(4-butylcyclohexen-1-yl)-4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67732093

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene?
The IUPAC name of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene (CID 77343820) is 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene?
The canonical SMILES for 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene is CC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene?
The InChIKey is JVNWOSQLIXORBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3/c1-3-5-7-8-9-10-11-13-15-33-24-27-36(39(42)38(33)41)32-22-20-30(21-23-32)34-25-26-35(37(40)28-34)31-18-16-29(17-19-31)14-12-6-4-2/h4,6,18,20-29H,3,5,7-17,19H2,1-2H3.
What are the key properties of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene?
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene has a molecular weight of 572.80 g/mol, XLogP of 12.66, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene is sourced from PubChem (CID 77343820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).