5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane

C27H40F2O3 — CID 67968505

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CO2)CO1
InChIInChI=1S/C27H40F2O3/c1-3-5-22-12-10-21(17-31-22)24-14-11-20(16-32-24)18-6-8-19(9-7-18)23-13-15-25(30-4-2)27(29)26(23)28/h13,15,18-22,24H,3-12,14,16-17H2,1-2H3
InChIKeyDVLZTWDLKJRJAI-UHFFFAOYSA-N
MW450.61 g/mol
LogP7.03
Rot. Bonds7

About 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane

5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane (PubChem CID 67968505) has the molecular formula C27H40F2O3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
PubChem CID67968505
Molecular FormulaC27H40F2O3
Molecular Weight450.61 g/mol
Exact Mass450.29
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CO2)CO1
InChIInChI=1S/C27H40F2O3/c1-3-5-22-12-10-21(17-31-22)24-14-11-20(16-32-24)18-6-8-19(9-7-18)23-13-15-25(30-4-2)27(29)26(23)28/h13,15,18-22,24H,3-12,14,16-17H2,1-2H3
InChIKeyDVLZTWDLKJRJAI-UHFFFAOYSA-N
XLogP7.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 58021312
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
2-ethenyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]oxane
CID 58021340
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane (CID 67968505) is 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane is CCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CO2)CO1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane?
The InChIKey is DVLZTWDLKJRJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O3/c1-3-5-22-12-10-21(17-31-22)24-14-11-20(16-32-24)18-6-8-19(9-7-18)23-13-15-25(30-4-2)27(29)26(23)28/h13,15,18-22,24H,3-12,14,16-17H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane has a molecular weight of 450.61 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane is sourced from PubChem (CID 67968505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).