2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane

C29H44F2O3 — CID 67968441

IUPAC2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)OC2)CC1
InChIInChI=1S/C29H44F2O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-15-25(33-18-22)26-16-13-23(19-34-26)24-14-17-27(32-4-2)29(31)28(24)30/h14,17,20-23,25-26H,3-13,15-16,18-19H2,1-2H3
InChIKeyQVEQQCTXEQSLDK-UHFFFAOYSA-N
MW478.66 g/mol
LogP7.81
Rot. Bonds9

About 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane

2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane (PubChem CID 67968441) has the molecular formula C29H44F2O3 and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane.

Molecular Properties

Compound Name2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
PubChem CID67968441
Molecular FormulaC29H44F2O3
Molecular Weight478.66 g/mol
Exact Mass478.33
IUPAC Name2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)OC2)CC1
InChIInChI=1S/C29H44F2O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-15-25(33-18-22)26-16-13-23(19-34-26)24-14-17-27(32-4-2)29(31)28(24)30/h14,17,20-23,25-26H,3-13,15-16,18-19H2,1-2H3
InChIKeyQVEQQCTXEQSLDK-UHFFFAOYSA-N
XLogP7.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane?
The IUPAC name of 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane (CID 67968441) is 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane.
What is the SMILES notation for 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane?
The canonical SMILES for 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane is CCCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CO3)OC2)CC1.
What is the InChIKey of 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane?
The InChIKey is QVEQQCTXEQSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-15-25(33-18-22)26-16-13-23(19-34-26)24-14-17-27(32-4-2)29(31)28(24)30/h14,17,20-23,25-26H,3-13,15-16,18-19H2,1-2H3.
What are the key properties of 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane?
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane has a molecular weight of 478.66 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane is sourced from PubChem (CID 67968441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).