4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene

C22H15F3O2 — CID 176508519

IUPAC4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1ccc(-c2ccccc2OC(F)(F)F)c(OCc2ccccc2)c1
InChIInChI=1S/C22H15F3O2/c1-2-16-12-13-19(18-10-6-7-11-20(18)27-22(23,24)25)21(14-16)26-15-17-8-4-3-5-9-17/h1,3-14H,15H2
InChIKeyRWYXZOJTOYYXMK-UHFFFAOYSA-N
MW368.35 g/mol
LogP5.81
Rot. Bonds5

About 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene

4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene (PubChem CID 176508519) has the molecular formula C22H15F3O2 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
PubChem CID176508519
Molecular FormulaC22H15F3O2
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
SMILESC#Cc1ccc(-c2ccccc2OC(F)(F)F)c(OCc2ccccc2)c1
InChIInChI=1S/C22H15F3O2/c1-2-16-12-13-19(18-10-6-7-11-20(18)27-22(23,24)25)21(14-16)26-15-17-8-4-3-5-9-17/h1,3-14H,15H2
InChIKeyRWYXZOJTOYYXMK-UHFFFAOYSA-N
XLogP5.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508548
1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
CID 176508551
2,4-dichloro-1-(4-ethynyl-2-phenylmethoxyphenyl)benzene
CID 176508541
1-(2,4-dimethoxyphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508542
1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508535
2-iodo-1-(2-phenylmethoxyphenyl)-4-(trifluoromethoxy)benzene
CID 172676595
4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
CID 172879669
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
CID 166643085
2-ethynyl-4-methoxy-1-(2-phenylmethoxyphenyl)benzene
CID 168720092
3-(2-phenylmethoxyphenyl)-5-(trifluoromethoxy)aniline
CID 166176232
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
CID 172914857

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene (CID 176508519) is 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene is C#Cc1ccc(-c2ccccc2OC(F)(F)F)c(OCc2ccccc2)c1.
What is the InChIKey of 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene?
The InChIKey is RWYXZOJTOYYXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O2/c1-2-16-12-13-19(18-10-6-7-11-20(18)27-22(23,24)25)21(14-16)26-15-17-8-4-3-5-9-17/h1,3-14H,15H2.
What are the key properties of 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene?
4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene has a molecular weight of 368.35 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 176508519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).