1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene

C22H17FO — CID 176508551

IUPAC1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
SMILESC#Cc1ccc(-c2ccc(C)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C22H17FO/c1-3-17-10-12-20(19-11-9-16(2)13-21(19)23)22(14-17)24-15-18-7-5-4-6-8-18/h1,4-14H,15H2,2H3
InChIKeyRICGSKWXGLIDNW-UHFFFAOYSA-N
MW316.38 g/mol
LogP5.36
Rot. Bonds4

About 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene

1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene (PubChem CID 176508551) has the molecular formula C22H17FO and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
PubChem CID176508551
Molecular FormulaC22H17FO
Molecular Weight316.38 g/mol
Exact Mass316.13
IUPAC Name1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
SMILESC#Cc1ccc(-c2ccc(C)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C22H17FO/c1-3-17-10-12-20(19-11-9-16(2)13-21(19)23)22(14-17)24-15-18-7-5-4-6-8-18/h1,4-14H,15H2,2H3
InChIKeyRICGSKWXGLIDNW-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.38
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
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
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
2-fluoro-1-(2-methoxyphenyl)-4-methylbenzene
CID 155698567
2-(2-fluoro-5-methylphenyl)-5-phenylmethoxy-1H-pyrimidin-6-one
CID 142874278
2-[4-methyl-2-(2-phenylmethoxyphenyl)phenyl]ethanamine
CID 164888238
2-fluoro-1-(2-fluorophenyl)-4-methylbenzene
CID 46313956
6-methyl-4-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 168585258
1-fluoro-3,5-dimethyl-2-phenylmethoxybenzene
CID 90166919

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene?
The IUPAC name of 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene (CID 176508551) is 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene is C#Cc1ccc(-c2ccc(C)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene?
The InChIKey is RICGSKWXGLIDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO/c1-3-17-10-12-20(19-11-9-16(2)13-21(19)23)22(14-17)24-15-18-7-5-4-6-8-18/h1,4-14H,15H2,2H3.
What are the key properties of 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene?
1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene has a molecular weight of 316.38 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene is sourced from PubChem (CID 176508551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).