1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene

C37H42F4 — CID 67732059

IUPAC1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C37H42F4/c1-3-5-7-8-9-10-11-13-30-22-23-31(35(39)34(30)38)28-18-20-29(21-19-28)33-25-24-32(36(40)37(33)41)27-16-14-26(15-17-27)12-6-4-2/h4,16,18-26H,2-3,5-15,17H2,1H3
InChIKeyJAEYEULBZBAHHG-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.02
Rot. Bonds14

About 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene

1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene (PubChem CID 67732059) has the molecular formula C37H42F4 and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
PubChem CID67732059
Molecular FormulaC37H42F4
Molecular Weight562.74 g/mol
Exact Mass562.32
IUPAC Name1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C37H42F4/c1-3-5-7-8-9-10-11-13-30-22-23-31(35(39)34(30)38)28-18-20-29(21-19-28)33-25-24-32(36(40)37(33)41)27-16-14-26(15-17-27)12-6-4-2/h4,16,18-26H,2-3,5-15,17H2,1H3
InChIKeyJAEYEULBZBAHHG-UHFFFAOYSA-N
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.02
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

1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
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
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-[2-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-pent-4-enylbenzene
CID 67731374
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene (CID 67732059) is 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene is C=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is JAEYEULBZBAHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F4/c1-3-5-7-8-9-10-11-13-30-22-23-31(35(39)34(30)38)28-18-20-29(21-19-28)33-25-24-32(36(40)37(33)41)27-16-14-26(15-17-27)12-6-4-2/h4,16,18-26H,2-3,5-15,17H2,1H3.
What are the key properties of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene?
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 562.74 g/mol, XLogP of 12.02, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).