5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane

C30H44F2O3 — CID 154607221

IUPAC5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane
SMILESC=CC1CCC(C2CCC(COC3CCC(c4ccc(OCCCC)c(F)c4F)CO3)CC2)CC1
InChIInChI=1S/C30H44F2O3/c1-3-5-18-33-27-16-15-26(29(31)30(27)32)25-14-17-28(35-20-25)34-19-22-8-12-24(13-9-22)23-10-6-21(4-2)7-11-23/h4,15-16,21-25,28H,2-3,5-14,17-20H2,1H3
InChIKeyOUAKGRRFIQJQIL-UHFFFAOYSA-N
MW490.68 g/mol
LogP8.18
Rot. Bonds10

About 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane

5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane (PubChem CID 154607221) has the molecular formula C30H44F2O3 and a molecular weight of 490.68 g/mol. Its IUPAC name is 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane.

Molecular Properties

Compound Name5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane
PubChem CID154607221
Molecular FormulaC30H44F2O3
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane
SMILESC=CC1CCC(C2CCC(COC3CCC(c4ccc(OCCCC)c(F)c4F)CO3)CC2)CC1
InChIInChI=1S/C30H44F2O3/c1-3-5-18-33-27-16-15-26(29(31)30(27)32)25-14-17-28(35-20-25)34-19-22-8-12-24(13-9-22)23-10-6-21(4-2)7-11-23/h4,15-16,21-25,28H,2-3,5-14,17-20H2,1H3
InChIKeyOUAKGRRFIQJQIL-UHFFFAOYSA-N
XLogP8.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane with MolForge

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Related Compounds

2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
CID 20621633
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene
CID 58479557
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
1-butoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-methoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-pentoxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]-4-propoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-heptoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-nonoxybenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 157363341
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane?
The IUPAC name of 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane (CID 154607221) is 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane.
What is the SMILES notation for 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane?
The canonical SMILES for 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane is C=CC1CCC(C2CCC(COC3CCC(c4ccc(OCCCC)c(F)c4F)CO3)CC2)CC1.
What is the InChIKey of 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane?
The InChIKey is OUAKGRRFIQJQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O3/c1-3-5-18-33-27-16-15-26(29(31)30(27)32)25-14-17-28(35-20-25)34-19-22-8-12-24(13-9-22)23-10-6-21(4-2)7-11-23/h4,15-16,21-25,28H,2-3,5-14,17-20H2,1H3.
What are the key properties of 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane?
5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane has a molecular weight of 490.68 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-2,3-difluorophenyl)-2-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]oxane is sourced from PubChem (CID 154607221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).