1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene

C30H29F3 — CID 77343762

IUPAC1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
SMILESCC=CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C30H29F3/c1-3-5-6-24-15-18-27(30(33)29(24)32)23-13-11-22(12-14-23)26-17-16-25(19-28(26)31)21-9-7-20(4-2)8-10-21/h3,5,9,11-20H,4,6-8,10H2,1-2H3
InChIKeyVWESPCGSJRHXOL-UHFFFAOYSA-N
MW446.56 g/mol
LogP9.15
Rot. Bonds6

About 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene

1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene (PubChem CID 77343762) has the molecular formula C30H29F3 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
PubChem CID77343762
Molecular FormulaC30H29F3
Molecular Weight446.56 g/mol
Exact Mass446.22
IUPAC Name1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
SMILESCC=CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C30H29F3/c1-3-5-6-24-15-18-27(30(33)29(24)32)23-13-11-22(12-14-23)26-17-16-25(19-28(26)31)21-9-7-20(4-2)8-10-21/h3,5,9,11-20H,4,6-8,10H2,1-2H3
InChIKeyVWESPCGSJRHXOL-UHFFFAOYSA-N
XLogP9.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 59.15
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-butylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-3-enylbenzene
CID 77343763
1-ethyl-4-[4-(4-ethylcyclohexen-1-yl)phenyl]-2,3-difluorobenzene
CID 142297519
2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol
CID 67748414
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-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
CID 77343709
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-hexylbenzene
CID 77343707
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-[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-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
CID 67731304
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-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene (CID 77343762) is 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene is CC=CCc1ccc(-c2ccc(-c3ccc(C4=CCC(CC)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is VWESPCGSJRHXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3/c1-3-5-6-24-15-18-27(30(33)29(24)32)23-13-11-22(12-14-23)26-17-16-25(19-28(26)31)21-9-7-20(4-2)8-10-21/h3,5,9,11-20H,4,6-8,10H2,1-2H3.
What are the key properties of 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 446.56 g/mol, XLogP of 9.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-4-[4-[4-(4-ethylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 77343762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).