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

C29H26F4O — CID 67732064

IUPAC1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H26F4O/c1-3-4-5-18-6-8-19(9-7-18)22-14-15-23(27(31)26(22)30)20-10-12-21(13-11-20)24-16-17-25(34-2)29(33)28(24)32/h3,8,10-18H,1,4-7,9H2,2H3
InChIKeyKPGHDPVRPLJFLB-UHFFFAOYSA-N
MW466.52 g/mol
LogP8.74
Rot. Bonds7

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

1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene (PubChem CID 67732064) has the molecular formula C29H26F4O and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
PubChem CID67732064
Molecular FormulaC29H26F4O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC Name1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
SMILESC=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(OC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C29H26F4O/c1-3-4-5-18-6-8-19(9-7-18)22-14-15-23(27(31)26(22)30)20-10-12-21(13-11-20)24-16-17-25(34-2)29(33)28(24)32/h3,8,10-18H,1,4-7,9H2,2H3
InChIKeyKPGHDPVRPLJFLB-UHFFFAOYSA-N
XLogP8.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67731705
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 77345864
3-chloro-2-fluoro-1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]benzene
CID 59256967
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67730159
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
1-[[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88967649
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohex-3-en-1-yl]ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 88967533
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
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-[3-fluoro-4-(4-propylcyclohexen-1-yl)phenyl]phenyl]-4-propoxybenzene
CID 67731464

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene (CID 67732064) is 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene is C=CCCC1CC=C(c2ccc(-c3ccc(-c4ccc(OC)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-methoxyphenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is KPGHDPVRPLJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4O/c1-3-4-5-18-6-8-19(9-7-18)22-14-15-23(27(31)26(22)30)20-10-12-21(13-11-20)24-16-17-25(34-2)29(33)28(24)32/h3,8,10-18H,1,4-7,9H2,2H3.
What are the key properties of 1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene?
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 466.52 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 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-methoxyphenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67732064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).