1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

C30H31F3O2 — CID 89124871

IUPAC1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
SMILESCCOCc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C30H31F3O2/c1-3-35-19-21-7-11-24(28(31)18-21)10-6-20-4-8-22(9-5-20)26-16-17-27(30(33)29(26)32)23-12-14-25(34-2)15-13-23/h6-7,10-18,20,22H,3-5,8-9,19H2,1-2H3/b10-6+
InChIKeyJMLLSPGFIRFZBI-UXBLZVDNSA-N
MW480.57 g/mol
LogP8.30
Rot. Bonds8

About 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (PubChem CID 89124871) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
PubChem CID89124871
Molecular FormulaC30H31F3O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
SMILESCCOCc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C30H31F3O2/c1-3-35-19-21-7-11-24(28(31)18-21)10-6-20-4-8-22(9-5-20)26-16-17-27(30(33)29(26)32)23-12-14-25(34-2)15-13-23/h6-7,10-18,20,22H,3-5,8-9,19H2,1-2H3/b10-6+
InChIKeyJMLLSPGFIRFZBI-UXBLZVDNSA-N
XLogP8.30
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 ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(E)-2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]ethenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 89124531
1-[4-[(E)-2-(4-butoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430983
[4-[4-[2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorophenyl]phenyl]methanol
CID 77470327
1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168
1-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 77469312
1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 89124833
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 77470278
1-(4-ethylphenyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
CID 77470319
1-[4-[2-(4-ethyl-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 77470717
1-butoxy-4-[(E)-2-[4-[2,3-difluoro-4-(4-propoxyphenyl)phenyl]cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89430128
1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77471005
1-(4-butoxycyclohexyl)-4-[4-[(E)-2-(4-ethoxy-2-fluorophenyl)ethenyl]cyclohexyl]-2,3-difluorobenzene
CID 89430582

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?
The IUPAC name of 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (CID 89124871) is 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.
What is the SMILES notation for 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?
The canonical SMILES for 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is CCOCc1ccc(/C=C/C2CCC(c3ccc(-c4ccc(OC)cc4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?
The InChIKey is JMLLSPGFIRFZBI-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-3-35-19-21-7-11-24(28(31)18-21)10-6-20-4-8-22(9-5-20)26-16-17-27(30(33)29(26)32)23-12-14-25(34-2)15-13-23/h6-7,10-18,20,22H,3-5,8-9,19H2,1-2H3/b10-6+.
What are the key properties of 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?
1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene has a molecular weight of 480.57 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-(ethoxymethyl)-2-fluorophenyl]ethenyl]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 89124871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).