3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran

C25H36F2O3 — CID 118583578

IUPAC3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(C2=CCC(COc3ccc(OCC)c(F)c3F)CO2)CC1
InChIInChI=1S/C25H36F2O3/c1-3-5-6-7-18-8-11-20(12-9-18)21-13-10-19(16-29-21)17-30-23-15-14-22(28-4-2)24(26)25(23)27/h13-15,18-20H,3-12,16-17H2,1-2H3
InChIKeyZOSHANYMJAWIEA-UHFFFAOYSA-N
MW422.56 g/mol
LogP7.05
Rot. Bonds10

About 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran

3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran (PubChem CID 118583578) has the molecular formula C25H36F2O3 and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran
PubChem CID118583578
Molecular FormulaC25H36F2O3
Molecular Weight422.56 g/mol
Exact Mass422.26
IUPAC Name3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran
SMILESCCCCCC1CCC(C2=CCC(COc3ccc(OCC)c(F)c3F)CO2)CC1
InChIInChI=1S/C25H36F2O3/c1-3-5-6-7-18-8-11-20(12-9-18)21-13-10-19(16-29-21)17-30-23-15-14-22(28-4-2)24(26)25(23)27/h13-15,18-20H,3-12,16-17H2,1-2H3
InChIKeyZOSHANYMJAWIEA-UHFFFAOYSA-N
XLogP7.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 57.05
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

3-(7-ethoxy-1,8,9,9-tetrafluorofluoren-2-yl)-6-(4-propylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118583599
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
3-(4-ethoxy-2,3-difluorophenyl)-6-(4-methylcyclohexyl)-3,4-dihydro-2H-pyran
CID 118586739
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
(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
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
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
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran?
The IUPAC name of 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran (CID 118583578) is 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran is CCCCCC1CCC(C2=CCC(COc3ccc(OCC)c(F)c3F)CO2)CC1.
What is the InChIKey of 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran?
The InChIKey is ZOSHANYMJAWIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O3/c1-3-5-6-7-18-8-11-20(12-9-18)21-13-10-19(16-29-21)17-30-23-15-14-22(28-4-2)24(26)25(23)27/h13-15,18-20H,3-12,16-17H2,1-2H3.
What are the key properties of 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran?
3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran has a molecular weight of 422.56 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-pentylcyclohexyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 118583578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).