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

C39H45F3 — CID 67739612

IUPAC1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
SMILESC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C39H45F3/c1-3-5-6-7-8-9-33-22-25-36(39(42)38(33)41)32-20-16-30(17-21-32)34-23-24-35(37(40)26-34)31-18-14-29(15-19-31)28-12-10-27(4-2)11-13-28/h4,16-18,20-29H,2-3,5-15,19H2,1H3
InChIKeyVAWCRTXMHQFJJD-UHFFFAOYSA-N
MW570.78 g/mol
LogP12.13
Rot. Bonds11

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

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene (PubChem CID 67739612) has the molecular formula C39H45F3 and a molecular weight of 570.78 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
PubChem CID67739612
Molecular FormulaC39H45F3
Molecular Weight570.78 g/mol
Exact Mass570.35
IUPAC Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
SMILESC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C39H45F3/c1-3-5-6-7-8-9-33-22-25-36(39(42)38(33)41)32-20-16-30(17-21-32)34-23-24-35(37(40)26-34)31-18-14-29(15-19-31)28-12-10-27(4-2)11-13-28/h4,16-18,20-29H,2-3,5-15,19H2,1H3
InChIKeyVAWCRTXMHQFJJD-UHFFFAOYSA-N
XLogP12.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 512.13
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-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
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-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345693
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene
CID 88998259
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67731597
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-octylbenzene
CID 143772861
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene?
The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene (CID 67739612) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene?
The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene is C=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene?
The InChIKey is VAWCRTXMHQFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3/c1-3-5-6-7-8-9-33-22-25-36(39(42)38(33)41)32-20-16-30(17-21-32)34-23-24-35(37(40)26-34)31-18-14-29(15-19-31)28-12-10-27(4-2)11-13-28/h4,16-18,20-29H,2-3,5-15,19H2,1H3.
What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene?
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene has a molecular weight of 570.78 g/mol, XLogP of 12.13, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene is sourced from PubChem (CID 67739612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).