1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene

C21H14F2O — CID 176508548

IUPAC1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
SMILESC#Cc1ccc(-c2cccc(F)c2F)c(OCc2ccccc2)c1
InChIInChI=1S/C21H14F2O/c1-2-15-11-12-17(18-9-6-10-19(22)21(18)23)20(13-15)24-14-16-7-4-3-5-8-16/h1,3-13H,14H2
InChIKeyJSNUTDZWXZOFMU-UHFFFAOYSA-N
MW320.34 g/mol
LogP5.19
Rot. Bonds4

About 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene

1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene (PubChem CID 176508548) has the molecular formula C21H14F2O and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
PubChem CID176508548
Molecular FormulaC21H14F2O
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene
SMILESC#Cc1ccc(-c2cccc(F)c2F)c(OCc2ccccc2)c1
InChIInChI=1S/C21H14F2O/c1-2-15-11-12-17(18-9-6-10-19(22)21(18)23)20(13-15)24-14-16-7-4-3-5-8-16/h1,3-13H,14H2
InChIKeyJSNUTDZWXZOFMU-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene 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

1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
CID 176508551
4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
CID 176508519
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
[4-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylmethoxyphenyl]methanamine;hydrochloride
CID 176508465
4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941
1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
CID 166643085
2-ethynyl-4-methoxy-1-(2-phenylmethoxyphenyl)benzene
CID 168720092
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
(2-fluoro-6-phenylmethoxyphenyl)methanamine
CID 23071556

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene?
The IUPAC name of 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene (CID 176508548) is 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene.
What is the SMILES notation for 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene?
The canonical SMILES for 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene is C#Cc1ccc(-c2cccc(F)c2F)c(OCc2ccccc2)c1.
What is the InChIKey of 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene?
The InChIKey is JSNUTDZWXZOFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2O/c1-2-15-11-12-17(18-9-6-10-19(22)21(18)23)20(13-15)24-14-16-7-4-3-5-8-16/h1,3-13H,14H2.
What are the key properties of 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene?
1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene has a molecular weight of 320.34 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-4-ethynyl-2-phenylmethoxybenzene is sourced from PubChem (CID 176508548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).