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

C38H43F3 — CID 77345707

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
SMILESCC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C38H43F3/c1-3-5-6-8-26-9-11-27(12-10-26)28-13-17-30(18-14-28)34-23-22-33(25-36(34)39)29-15-19-31(20-16-29)35-24-21-32(7-4-2)37(40)38(35)41/h3,5,15-17,19-28H,4,6-14,18H2,1-2H3
InChIKeyYSXVLCFAMFFMSF-UHFFFAOYSA-N
MW556.76 g/mol
LogP11.74
Rot. Bonds9

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene (PubChem CID 77345707) has the molecular formula C38H43F3 and a molecular weight of 556.76 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
PubChem CID77345707
Molecular FormulaC38H43F3
Molecular Weight556.76 g/mol
Exact Mass556.33
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene
SMILESCC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C38H43F3/c1-3-5-6-8-26-9-11-27(12-10-26)28-13-17-30(18-14-28)34-23-22-33(25-36(34)39)29-15-19-31(20-16-29)35-24-21-32(7-4-2)37(40)38(35)41/h3,5,15-17,19-28H,4,6-14,18H2,1-2H3
InChIKeyYSXVLCFAMFFMSF-UHFFFAOYSA-N
XLogP11.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 88998500
CID 88998500
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-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
CID 77345719
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
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
CID 77345743
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 77345723
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67739701
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67731691
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-pent-3-enylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 77343820
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-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene (CID 77345707) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene is CC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCC)c(F)c5F)cc4)cc3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene?
The InChIKey is YSXVLCFAMFFMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3/c1-3-5-6-8-26-9-11-27(12-10-26)28-13-17-30(18-14-28)34-23-22-33(25-36(34)39)29-15-19-31(20-16-29)35-24-21-32(7-4-2)37(40)38(35)41/h3,5,15-17,19-28H,4,6-14,18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene?
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene has a molecular weight of 556.76 g/mol, XLogP of 11.74, 9 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-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propylbenzene is sourced from PubChem (CID 77345707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).