(1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol

C37H43F3O4 — CID 145275772

IUPAC(1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol
SMILESCOCC/C=C\C(=C/C=C/O)c1ccc(-c2ccc(-c3ccc(OCCO)cc3)c(C)c2CCCCCCC(F)(F)F)cc1
InChIInChI=1S/C37H43F3O4/c1-28-34(31-17-19-33(20-18-31)44-27-25-42)21-22-36(35(28)12-5-3-4-7-23-37(38,39)40)32-15-13-30(14-16-32)29(11-9-24-41)10-6-8-26-43-2/h6,9-11,13-22,24,41-42H,3-5,7-8,12,23,25-27H2,1-2H3/b10-6-,24-9+,29-11+
InChIKeyJZARXCOPVFOZLN-POODKTNVSA-N
MW608.74 g/mol
LogP9.80
Rot. Bonds17

About (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol

(1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol (PubChem CID 145275772) has the molecular formula C37H43F3O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol
PubChem CID145275772
Molecular FormulaC37H43F3O4
Molecular Weight608.74 g/mol
Exact Mass608.31
IUPAC Name(1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol
SMILESCOCC/C=C\C(=C/C=C/O)c1ccc(-c2ccc(-c3ccc(OCCO)cc3)c(C)c2CCCCCCC(F)(F)F)cc1
InChIInChI=1S/C37H43F3O4/c1-28-34(31-17-19-33(20-18-31)44-27-25-42)21-22-36(35(28)12-5-3-4-7-23-37(38,39)40)32-15-13-30(14-16-32)29(11-9-24-41)10-6-8-26-43-2/h6,9-11,13-22,24,41-42H,3-5,7-8,12,23,25-27H2,1-2H3/b10-6-,24-9+,29-11+
InChIKeyJZARXCOPVFOZLN-POODKTNVSA-N
XLogP9.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol with MolForge

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Related Compounds

2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245715
N-hydroxy-4-(11,11,11-trifluoroundecoxy)benzamide
CID 162621629
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
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4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethynyl]phenyl] hex-2-enoate
CID 54480738
(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 163520243
2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 134200193
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene
CID 90049279
3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol
CID 167175475
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol?
The IUPAC name of (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol (CID 145275772) is (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol is COCC/C=C\C(=C/C=C/O)c1ccc(-c2ccc(-c3ccc(OCCO)cc3)c(C)c2CCCCCCC(F)(F)F)cc1.
What is the InChIKey of (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol?
The InChIKey is JZARXCOPVFOZLN-POODKTNVSA-N. The full InChI is InChI=1S/C37H43F3O4/c1-28-34(31-17-19-33(20-18-31)44-27-25-42)21-22-36(35(28)12-5-3-4-7-23-37(38,39)40)32-15-13-30(14-16-32)29(11-9-24-41)10-6-8-26-43-2/h6,9-11,13-22,24,41-42H,3-5,7-8,12,23,25-27H2,1-2H3/b10-6-,24-9+,29-11+.
What are the key properties of (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol?
(1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol has a molecular weight of 608.74 g/mol, XLogP of 9.80, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-4-[4-[4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]-8-methoxyocta-1,3,5-trien-1-ol is sourced from PubChem (CID 145275772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).