1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene

C28H40F2O — CID 76631831

IUPAC1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCC=CCC1CCC(C2CC=C(c3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H40F2O/c1-3-5-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(28(30)27(25)29)31-20-6-4-2/h7-8,16,18-19,21-23H,3-6,9-15,17,20H2,1-2H3
InChIKeyYUNNCOVJUAKEMH-UHFFFAOYSA-N
MW430.62 g/mol
LogP8.88
Rot. Bonds10

About 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene

1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 76631831) has the molecular formula C28H40F2O and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID76631831
Molecular FormulaC28H40F2O
Molecular Weight430.62 g/mol
Exact Mass430.30
IUPAC Name1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCC=CCC1CCC(C2CC=C(c3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C28H40F2O/c1-3-5-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(28(30)27(25)29)31-20-6-4-2/h7-8,16,18-19,21-23H,3-6,9-15,17,20H2,1-2H3
InChIKeyYUNNCOVJUAKEMH-UHFFFAOYSA-N
XLogP8.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 58.88
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

2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
CID 76631862
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67740248
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 67740337
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
1-butoxy-2,3-difluoro-4-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene;trans-(2S,5R)-2-(4-butoxy-2,3-difluorophenyl)-5-(4-propylcyclohexyl)cyclohexan-1-ol
CID 162034019
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
CID 76631726
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene (CID 76631831) is 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene is CCCC=CCC1CCC(C2CC=C(c3ccc(OCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is YUNNCOVJUAKEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O/c1-3-5-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-18-19-26(28(30)27(25)29)31-20-6-4-2/h7-8,16,18-19,21-23H,3-6,9-15,17,20H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene?
1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 430.62 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 76631831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).