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

C28H25F3O3 — CID 143909366

IUPAC4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene
SMILESC=C.C=C(/C=C(/F)C(=C)OCc1ccc(-c2ccc(-c3ccc(O)cc3)c(F)c2F)cc1)OC
InChIInChI=1S/C26H21F3O3.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/h4-14,30H,1-2,15H2,3H3;1-2H2/b24-14+;
InChIKeyVCFHIJKQENDIKY-SXMBIPSUSA-N
MW466.50 g/mol
LogP7.85
Rot. Bonds8

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

4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene (PubChem CID 143909366) has the molecular formula C28H25F3O3 and a molecular weight of 466.50 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]phenol;ethene.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene
PubChem CID143909366
Molecular FormulaC28H25F3O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene
SMILESC=C.C=C(/C=C(/F)C(=C)OCc1ccc(-c2ccc(-c3ccc(O)cc3)c(F)c2F)cc1)OC
InChIInChI=1S/C26H21F3O3.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/h4-14,30H,1-2,15H2,3H3;1-2H2/b24-14+;
InChIKeyVCFHIJKQENDIKY-SXMBIPSUSA-N
XLogP7.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 57.85
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'}

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Related Compounds

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
1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 143909386
4-[4-[4-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorophenyl]phenol;ethene
CID 143908701
1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 143909270
4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol
CID 143909336
2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene
CID 143909649
[(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-ethenylphenyl)-4-[4-[(4E)-6-ethoxy-5-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
CID 143908999
2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene
CID 143909353
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
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-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]phenyl]cyclohexan-1-ol
CID 143909118

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]phenol;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]phenol;ethene (CID 143909366) is 4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;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]phenol;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]phenol;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]phenol;ethene?
The InChIKey is VCFHIJKQENDIKY-SXMBIPSUSA-N. The full InChI is InChI=1S/C26H21F3O3.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/h4-14,30H,1-2,15H2,3H3;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]phenol;ethene?
4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene has a molecular weight of 466.50 g/mol, XLogP of 7.85, 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]phenol;ethene is sourced from PubChem (CID 143909366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).