4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol

C26H27F3O3 — CID 143909336

IUPAC4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol
SMILESC=C(/C=C(/F)C(=C)COC1CCC(c2ccc(-c3ccc(O)cc3)c(F)c2F)CC1)OC
InChIInChI=1S/C26H27F3O3/c1-16(24(27)14-17(2)31-3)15-32-21-10-6-19(7-11-21)23-13-12-22(25(28)26(23)29)18-4-8-20(30)9-5-18/h4-5,8-9,12-14,19,21,30H,1-2,6-7,10-11,15H2,3H3/b24-14+
InChIKeyGSBMCRDCWVYRGQ-ZVHZXABRSA-N
MW444.49 g/mol
LogP6.95
Rot. Bonds8

About 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol

4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol (PubChem CID 143909336) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol
PubChem CID143909336
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol
SMILESC=C(/C=C(/F)C(=C)COC1CCC(c2ccc(-c3ccc(O)cc3)c(F)c2F)CC1)OC
InChIInChI=1S/C26H27F3O3/c1-16(24(27)14-17(2)31-3)15-32-21-10-6-19(7-11-21)23-13-12-22(25(28)26(23)29)18-4-8-20(30)9-5-18/h4-5,8-9,12-14,19,21,30H,1-2,6-7,10-11,15H2,3H3/b24-14+
InChIKeyGSBMCRDCWVYRGQ-ZVHZXABRSA-N
XLogP6.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol 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

2,3-difluoro-1-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-4-(4-methylcyclohexyl)benzene
CID 143909145
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-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methylphenyl)benzene
CID 143909328
2,3-difluoro-1-[4-[(4E)-4-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]cyclohexyl]-4-(4-methoxyphenyl)benzene
CID 143909353
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)-5-ethoxy-3,4-difluoro-2-methylidenehexa-3,5-dienoxy]cyclohexyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 143909452
[(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-[(3E)-5-ethoxy-3-fluoro-2-methylidenehexa-3,5-dienoxy]phenyl]-2,3-difluorobenzene
CID 143909126
2,3-difluoro-1-[4-[(3E)-4-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]phenyl]-4-(4-methylcyclohexyl)benzene
CID 143908814
1-(4-ethenylcyclohexyl)-4-[4-[(4E)-6-ethoxy-4-fluoro-3-methylidenehepta-4,6-dienyl]phenyl]-2,3-difluorobenzene
CID 143909097
4-[2,3-difluoro-4-[4-[[(3E)-3-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]phenyl]phenol;ethene
CID 143909366
4-[4-[4-[(4Z)-6-ethoxy-4,5-difluoro-3-methylidenehepta-4,6-dienyl]cyclohexyl]-2,3-difluorophenyl]phenol
CID 143909645

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol?
The IUPAC name of 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol (CID 143909336) is 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol.
What is the SMILES notation for 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol?
The canonical SMILES for 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol is C=C(/C=C(/F)C(=C)COC1CCC(c2ccc(-c3ccc(O)cc3)c(F)c2F)CC1)OC.
What is the InChIKey of 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol?
The InChIKey is GSBMCRDCWVYRGQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-16(24(27)14-17(2)31-3)15-32-21-10-6-19(7-11-21)23-13-12-22(25(28)26(23)29)18-4-8-20(30)9-5-18/h4-5,8-9,12-14,19,21,30H,1-2,6-7,10-11,15H2,3H3/b24-14+.
What are the key properties of 4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol?
4-[2,3-difluoro-4-[4-[(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol has a molecular weight of 444.49 g/mol, XLogP of 6.95, 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-methoxy-2-methylidenehexa-3,5-dienoxy]cyclohexyl]phenyl]phenol is sourced from PubChem (CID 143909336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).