4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene

C28H31F3O3 — CID 143909423

IUPAC4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene
SMILESC=C.C=C(/C=C(/F)C(=C)OCc1ccc(-c2ccc(C3CCC(O)CC3)c(F)c2F)cc1)OC
InChIInChI=1S/C26H27F3O3.C2H4/c1-16(31-3)14-24(27)17(2)32-15-18-4-6-19(7-5-18)22-12-13-23(26(29)25(22)28)20-8-10-21(30)11-9-20;1-2/h4-7,12-14,20-21,30H,1-2,8-11,15H2,3H3;1-2H2/b24-14+;
InChIKeyUUBIQMUVNYMHMW-SXMBIPSUSA-N
MW472.55 g/mol
LogP7.50
Rot. Bonds8

About 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene

4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene (PubChem CID 143909423) has the molecular formula C28H31F3O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene
PubChem CID143909423
Molecular FormulaC28H31F3O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene
SMILESC=C.C=C(/C=C(/F)C(=C)OCc1ccc(-c2ccc(C3CCC(O)CC3)c(F)c2F)cc1)OC
InChIInChI=1S/C26H27F3O3.C2H4/c1-16(31-3)14-24(27)17(2)32-15-18-4-6-19(7-5-18)22-12-13-23(26(29)25(22)28)20-8-10-21(30)11-9-20;1-2/h4-7,12-14,20-21,30H,1-2,8-11,15H2,3H3;1-2H2/b24-14+;
InChIKeyUUBIQMUVNYMHMW-SXMBIPSUSA-N
XLogP7.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene
CID 143909366
but-1-ene;4-[4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluorophenyl]cyclohexan-1-ol
CID 143909075
4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]phenyl]cyclohexan-1-ol;ethene
CID 143909276
4-[2,3-difluoro-4-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol
CID 143909118
2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene
CID 143909353
2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene
CID 143909328
4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol
CID 143909336
[(3E)-5-ethoxy-4-fluorohexa-1,3,5-trien-2-yl] 4-[2,3-difluoro-4-(4-hydroxyphenyl)phenyl]cyclohexane-1-carboxylate
CID 143909022
1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
CID 143909097
2,3-difluoro-1-[4-[(3E)-4-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylphenyl)benzene
CID 143909360
2,3-difluoro-1-[4-[(3E)-4-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]phenyl]-4-(4-methylcyclohexyl)benzene
CID 143908814
4-[4-[4-[(1E,4E)-6-ethoxy-5-fluoro-3-methylidenehepta-1,4,6-trienyl]cyclohexyl]-2,3-difluorophenyl]cyclohexan-1-ol
CID 143909461

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene?
The IUPAC name of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene (CID 143909423) is 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene.
What is the SMILES notation for 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene?
The canonical SMILES for 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene is C=C.C=C(/C=C(/F)C(=C)OCc1ccc(-c2ccc(C3CCC(O)CC3)c(F)c2F)cc1)OC.
What is the InChIKey of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene?
The InChIKey is UUBIQMUVNYMHMW-SXMBIPSUSA-N. The full InChI is InChI=1S/C26H27F3O3.C2H4/c1-16(31-3)14-24(27)17(2)32-15-18-4-6-19(7-5-18)22-12-13-23(26(29)25(22)28)20-8-10-21(30)11-9-20;1-2/h4-7,12-14,20-21,30H,1-2,8-11,15H2,3H3;1-2H2/b24-14+;.
What are the key properties of 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene?
4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene has a molecular weight of 472.55 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]cyclohexan-1-ol;ethene is sourced from PubChem (CID 143909423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).