3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane

C30H47FO2 — CID 70797850

IUPAC3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4C)C(C)O3)CC2)CC1
InChIInChI=1S/C30H47FO2/c1-5-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28-18-17-27(21(4)33-28)26-16-19-29(32-6-2)30(31)20(26)3/h16,19,21-25,27-28H,5-15,17-18H2,1-4H3
InChIKeyXYNRXFRVQOYUTD-UHFFFAOYSA-N
MW458.70 g/mol
LogP8.60
Rot. Bonds7

About 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane

3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane (PubChem CID 70797850) has the molecular formula C30H47FO2 and a molecular weight of 458.70 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane
PubChem CID70797850
Molecular FormulaC30H47FO2
Molecular Weight458.70 g/mol
Exact Mass458.36
IUPAC Name3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane
SMILESCCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4C)C(C)O3)CC2)CC1
InChIInChI=1S/C30H47FO2/c1-5-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28-18-17-27(21(4)33-28)26-16-19-29(32-6-2)30(31)20(26)3/h16,19,21-25,27-28H,5-15,17-18H2,1-4H3
InChIKeyXYNRXFRVQOYUTD-UHFFFAOYSA-N
XLogP8.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane with MolForge

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Related Compounds

3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one
CID 67957588
3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one
CID 58535616
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]benzene
CID 154607415
(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
CID 122215540
1-ethoxy-2-ethyl-3-fluoro-4-(4-propylcyclohexyl)benzene
CID 118312086

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane (CID 70797850) is 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane is CCCC1CCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4C)C(C)O3)CC2)CC1.
What is the InChIKey of 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane?
The InChIKey is XYNRXFRVQOYUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FO2/c1-5-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28-18-17-27(21(4)33-28)26-16-19-29(32-6-2)30(31)20(26)3/h16,19,21-25,27-28H,5-15,17-18H2,1-4H3.
What are the key properties of 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane?
3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane has a molecular weight of 458.70 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 70797850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).