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

C30H46F2O2 — CID 67968439

IUPAC2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)OC3)CC2)CC1
InChIInChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-27(34-20-25)26-17-19-28(33-4-2)30(32)29(26)31/h17,19,21-25,27H,3-16,18,20H2,1-2H3
InChIKeyVJZSSGUNEVTXNZ-UHFFFAOYSA-N
MW476.69 g/mol
LogP9.02
Rot. Bonds9

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

2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane (PubChem CID 67968439) has the molecular formula C30H46F2O2 and a molecular weight of 476.69 g/mol. Its IUPAC name is 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
PubChem CID67968439
Molecular FormulaC30H46F2O2
Molecular Weight476.69 g/mol
Exact Mass476.35
IUPAC Name2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)OC3)CC2)CC1
InChIInChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-27(34-20-25)26-17-19-28(33-4-2)30(32)29(26)31/h17,19,21-25,27H,3-16,18,20H2,1-2H3
InChIKeyVJZSSGUNEVTXNZ-UHFFFAOYSA-N
XLogP9.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
5-[4-[(Z)-4,5-difluoropent-3-enyl]cyclohexyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
CID 118316616
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
CID 134273710
2-(4-ethoxy-2,3-difluorophenyl)-5-[(E)-pent-3-enyl]oxane
CID 176777875
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane (CID 67968439) is 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane is CCCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)OC3)CC2)CC1.
What is the InChIKey of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
The InChIKey is VJZSSGUNEVTXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-27(34-20-25)26-17-19-28(33-4-2)30(32)29(26)31/h17,19,21-25,27H,3-16,18,20H2,1-2H3.
What are the key properties of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane?
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane has a molecular weight of 476.69 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 67968439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).