1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene

C30H31F3O2 — CID 77470533

IUPAC1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
SMILESCC=Cc1ccc(-c2ccc(OCC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H31F3O2/c1-3-5-20-6-12-23(13-7-20)25-15-17-28(30(33)29(25)32)35-19-21-8-10-22(11-9-21)24-14-16-27(34-4-2)26(31)18-24/h3,5-7,12-18,21-22H,4,8-11,19H2,1-2H3
InChIKeyVMPQJYPRYUWCMR-UHFFFAOYSA-N
MW480.57 g/mol
LogP8.56
Rot. Bonds8

About 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene

1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene (PubChem CID 77470533) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene.

Molecular Properties

Compound Name1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
PubChem CID77470533
Molecular FormulaC30H31F3O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
SMILESCC=Cc1ccc(-c2ccc(OCC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1
InChIInChI=1S/C30H31F3O2/c1-3-5-20-6-12-23(13-7-20)25-15-17-28(30(33)29(25)32)35-19-21-8-10-22(11-9-21)24-14-16-27(34-4-2)26(31)18-24/h3,5-7,12-18,21-22H,4,8-11,19H2,1-2H3
InChIKeyVMPQJYPRYUWCMR-UHFFFAOYSA-N
XLogP8.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-[2,3-difluoro-4-(4-prop-1-enylphenyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 77471031
1-[4-[[4-(4-ethenylphenyl)cyclohexyl]methoxy]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607142
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429869
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]ethanamine
CID 131994381
1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 138459500
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
1-[2-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]ethenyl]-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 77470302
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429667

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
The IUPAC name of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene (CID 77470533) is 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene.
What is the SMILES notation for 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
The canonical SMILES for 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene is CC=Cc1ccc(-c2ccc(OCC3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)cc1.
What is the InChIKey of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
The InChIKey is VMPQJYPRYUWCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-3-5-20-6-12-23(13-7-20)25-15-17-28(30(33)29(25)32)35-19-21-8-10-22(11-9-21)24-14-16-27(34-4-2)26(31)18-24/h3,5-7,12-18,21-22H,4,8-11,19H2,1-2H3.
What are the key properties of 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene?
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene has a molecular weight of 480.57 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene is sourced from PubChem (CID 77470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).