1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

C29H31F3O3 — CID 89429667

IUPAC1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(COC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H31F3O3/c1-3-33-23-13-7-20(8-14-23)25-15-9-22(28(31)29(25)32)18-35-24-11-5-19(6-12-24)21-10-16-27(34-4-2)26(30)17-21/h7-10,13-17,19,24H,3-6,11-12,18H2,1-2H3
InChIKeySHEYQZOMVHZIMO-UHFFFAOYSA-N
MW484.56 g/mol
LogP7.81
Rot. Bonds9

About 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene

1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (PubChem CID 89429667) has the molecular formula C29H31F3O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
PubChem CID89429667
Molecular FormulaC29H31F3O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(COC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C29H31F3O3/c1-3-33-23-13-7-20(8-14-23)25-15-9-22(28(31)29(25)32)18-35-24-11-5-19(6-12-24)21-10-16-27(34-4-2)26(30)17-21/h7-10,13-17,19,24H,3-6,11-12,18H2,1-2H3
InChIKeySHEYQZOMVHZIMO-UHFFFAOYSA-N
XLogP7.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene with MolForge

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Related Compounds

1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
1-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 70946072
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
2,3-difluoro-1-[[4-(3-fluoro-4-pentoxyphenyl)cyclohexyl]oxymethyl]-4-methylbenzene
CID 58140629
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429869
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470533
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
[4-(4-ethoxy-3-fluorophenyl)-2,3-difluorophenyl]methanol
CID 118188401
1-[2-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]ethenyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470302
1-[[4-[4-(ethoxymethyl)-3-fluorophenyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-methylbenzene
CID 58141585

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene (CID 89429667) is 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is CCOc1ccc(-c2ccc(COC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1.
What is the InChIKey of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
The InChIKey is SHEYQZOMVHZIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O3/c1-3-33-23-13-7-20(8-14-23)25-15-9-22(28(31)29(25)32)18-35-24-11-5-19(6-12-24)21-10-16-27(34-4-2)26(30)17-21/h7-10,13-17,19,24H,3-6,11-12,18H2,1-2H3.
What are the key properties of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene?
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene has a molecular weight of 484.56 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 89429667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).