3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one

C28H40F2O3 — CID 67957588

IUPAC3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)C(=O)O3)CC2)CC1
InChIInChI=1S/C28H40F2O3/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-16-15-23(28(31)33-24)22-14-17-25(32-4-2)27(30)26(22)29/h14,17-21,23-24H,3-13,15-16H2,1-2H3
InChIKeyICBGARPSGDIASH-UHFFFAOYSA-N
MW462.62 g/mol
LogP7.57
Rot. Bonds7

About 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one

3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one (PubChem CID 67957588) has the molecular formula C28H40F2O3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one.

Molecular Properties

Compound Name3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one
PubChem CID67957588
Molecular FormulaC28H40F2O3
Molecular Weight462.62 g/mol
Exact Mass462.29
IUPAC Name3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)C(=O)O3)CC2)CC1
InChIInChI=1S/C28H40F2O3/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-16-15-23(28(31)33-24)22-14-17-25(32-4-2)27(30)26(22)29/h14,17-21,23-24H,3-13,15-16H2,1-2H3
InChIKeyICBGARPSGDIASH-UHFFFAOYSA-N
XLogP7.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one
CID 58535616
3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane
CID 70797850
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
CID 122215540
6-ethoxy-7,8-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-chromene
CID 59795181
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
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one?
The IUPAC name of 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one (CID 67957588) is 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one.
What is the SMILES notation for 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one?
The canonical SMILES for 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one is CCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)C(=O)O3)CC2)CC1.
What is the InChIKey of 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one?
The InChIKey is ICBGARPSGDIASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O3/c1-3-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)24-16-15-23(28(31)33-24)22-14-17-25(32-4-2)27(30)26(22)29/h14,17-21,23-24H,3-13,15-16H2,1-2H3.
What are the key properties of 3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one?
3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one has a molecular weight of 462.62 g/mol, XLogP of 7.57, 7 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-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one is sourced from PubChem (CID 67957588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).