1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene

C31H40F2O — CID 123766856

IUPAC1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene
SMILESCC=COc1ccc(-c2ccc(C3CCC(C4CCC(CCCC)CC4)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H40F2O/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-29(34-21-4-2)31(33)30(28)32/h4,15-25H,3,5-14H2,1-2H3
InChIKeyVIRDINGSRPKVIH-UHFFFAOYSA-N
MW466.66 g/mol
LogP9.81
Rot. Bonds8

About 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene

1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene (PubChem CID 123766856) has the molecular formula C31H40F2O and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene.

Molecular Properties

Compound Name1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene
PubChem CID123766856
Molecular FormulaC31H40F2O
Molecular Weight466.66 g/mol
Exact Mass466.30
IUPAC Name1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene
SMILESCC=COc1ccc(-c2ccc(C3CCC(C4CCC(CCCC)CC4)CC3)cc2)c(F)c1F
InChIInChI=1S/C31H40F2O/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-29(34-21-4-2)31(33)30(28)32/h4,15-25H,3,5-14H2,1-2H3
InChIKeyVIRDINGSRPKVIH-UHFFFAOYSA-N
XLogP9.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629
1-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene
CID 123181388
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
2,3-difluoro-1-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-1-enoxybenzene
CID 77343500
1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 90161636
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
CID 123809701
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
1-[4-[2,3-difluoro-4-[(Z)-prop-1-enoxy]phenyl]phenyl]-4-(4-ethylcyclohexyl)-2,3-difluorobenzene
CID 67730976

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene?
The IUPAC name of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene (CID 123766856) is 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene.
What is the SMILES notation for 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene?
The canonical SMILES for 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene is CC=COc1ccc(-c2ccc(C3CCC(C4CCC(CCCC)CC4)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene?
The InChIKey is VIRDINGSRPKVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O/c1-3-5-6-22-7-9-23(10-8-22)24-11-13-25(14-12-24)26-15-17-27(18-16-26)28-19-20-29(34-21-4-2)31(33)30(28)32/h4,15-25H,3,5-14H2,1-2H3.
What are the key properties of 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene?
1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene has a molecular weight of 466.66 g/mol, XLogP of 9.81, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene is sourced from PubChem (CID 123766856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).