1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene

C30H29F3O — CID 67731204

IUPAC1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
SMILESC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C30H29F3O/c1-3-5-18-34-28-17-16-26(29(32)30(28)33)23-12-10-22(11-13-23)25-15-14-24(19-27(25)31)21-8-6-20(4-2)7-9-21/h4,8,10-17,19-20H,2-3,5-7,9,18H2,1H3
InChIKeyRGYMXKYURHCOFY-UHFFFAOYSA-N
MW462.56 g/mol
LogP8.99
Rot. Bonds8

About 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene

1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene (PubChem CID 67731204) has the molecular formula C30H29F3O and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
PubChem CID67731204
Molecular FormulaC30H29F3O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene
SMILESC=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C30H29F3O/c1-3-5-18-34-28-17-16-26(29(32)30(28)33)23-12-10-22(11-13-23)25-15-14-24(19-27(25)31)21-8-6-20(4-2)7-9-21/h4,8,10-17,19-20H,2-3,5-7,9,18H2,1H3
InChIKeyRGYMXKYURHCOFY-UHFFFAOYSA-N
XLogP8.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67731617
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene
CID 77343719
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene
CID 67731642
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67739355
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59609819
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67731597
1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
CID 59257281
2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
CID 67731304

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene (CID 67731204) is 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene is C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCC)c(F)c4F)cc3)c(F)c2)CC1.
What is the InChIKey of 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is RGYMXKYURHCOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O/c1-3-5-18-34-28-17-16-26(29(32)30(28)33)23-12-10-22(11-13-23)25-15-14-24(19-27(25)31)21-8-6-20(4-2)7-9-21/h4,8,10-17,19-20H,2-3,5-7,9,18H2,1H3.
What are the key properties of 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene?
1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 462.56 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2-fluorophenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67731204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).