1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene

C36H29F3O2 — CID 140928916

IUPAC1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene
SMILESCC/C(=C(\c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H29F3O2/c1-2-34(27-11-7-4-8-12-27)35(28-13-19-31(20-14-28)40-25-26-9-5-3-6-10-26)29-15-21-32(22-16-29)41-33-23-17-30(18-24-33)36(37,38)39/h3-24H,2,25H2,1H3/b35-34-
InChIKeyAFKSKRYLOITIKB-KNWKATPGSA-N
MW550.62 g/mol
LogP10.45
Rot. Bonds9

About 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene

1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene (PubChem CID 140928916) has the molecular formula C36H29F3O2 and a molecular weight of 550.62 g/mol. Its IUPAC name is 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene.

Molecular Properties

Compound Name1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene
PubChem CID140928916
Molecular FormulaC36H29F3O2
Molecular Weight550.62 g/mol
Exact Mass550.21
IUPAC Name1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene
SMILESCC/C(=C(\c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H29F3O2/c1-2-34(27-11-7-4-8-12-27)35(28-13-19-31(20-14-28)40-25-26-9-5-3-6-10-26)29-15-21-32(22-16-29)41-33-23-17-30(18-24-33)36(37,38)39/h3-24H,2,25H2,1H3/b35-34-
InChIKeyAFKSKRYLOITIKB-KNWKATPGSA-N
XLogP10.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-[(Z)-1-(4-phenylmethoxyphenyl)-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenoxy]ethyl]carbamate
CID 145199731
1-(6-chlorohexoxy)-4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 67653312
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
2-methyl-N-[4-[(Z)-1-phenyl-2-(4-phenylmethoxyphenyl)but-1-enyl]phenyl]propanamide
CID 127048622
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene?
The IUPAC name of 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene (CID 140928916) is 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene.
What is the SMILES notation for 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene?
The canonical SMILES for 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene is CC/C(=C(\c1ccc(OCc2ccccc2)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene?
The InChIKey is AFKSKRYLOITIKB-KNWKATPGSA-N. The full InChI is InChI=1S/C36H29F3O2/c1-2-34(27-11-7-4-8-12-27)35(28-13-19-31(20-14-28)40-25-26-9-5-3-6-10-26)29-15-21-32(22-16-29)41-33-23-17-30(18-24-33)36(37,38)39/h3-24H,2,25H2,1H3/b35-34-.
What are the key properties of 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene?
1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene has a molecular weight of 550.62 g/mol, XLogP of 10.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-4-[(Z)-2-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]but-1-enyl]benzene is sourced from PubChem (CID 140928916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).