1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene

C29H27F3 — CID 67731705

IUPAC1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C29H27F3/c1-3-4-5-20-7-9-22(10-8-20)25-17-15-24(18-27(25)30)21-11-13-23(14-12-21)26-16-6-19(2)28(31)29(26)32/h3,6,9,11-18,20H,1,4-5,7-8,10H2,2H3
InChIKeyZNAWWBTUIGAGGQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP8.90
Rot. Bonds6

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

1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 67731705) has the molecular formula C29H27F3 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
PubChem CID67731705
Molecular FormulaC29H27F3
Molecular Weight432.53 g/mol
Exact Mass432.21
IUPAC Name1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)CC1
InChIInChI=1S/C29H27F3/c1-3-4-5-20-7-9-22(10-8-20)25-17-15-24(18-27(25)30)21-11-13-23(14-12-21)26-16-6-19(2)28(31)29(26)32/h3,6,9,11-18,20H,1,4-5,7-8,10H2,2H3
InChIKeyZNAWWBTUIGAGGQ-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 58.90
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

1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-2-fluorobenzene
CID 143772562
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-methylbenzene
CID 67731127
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-propylcyclohexen-1-yl)phenyl]phenyl]-4-pent-4-enylbenzene
CID 67731374
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
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-propoxybenzene
CID 67731464
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene (CID 67731705) is 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene is C=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)CC1.
What is the InChIKey of 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is ZNAWWBTUIGAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3/c1-3-4-5-20-7-9-22(10-8-20)25-17-15-24(18-27(25)30)21-11-13-23(14-12-21)26-16-6-19(2)28(31)29(26)32/h3,6,9,11-18,20H,1,4-5,7-8,10H2,2H3.
What are the key properties of 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?
1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 432.53 g/mol, XLogP of 8.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 67731705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).