2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene

C17H15FO — CID 19106438

IUPAC2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene
SMILESC#Cc1c(C)cc(C)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H15FO/c1-4-16-13(3)9-12(2)10-17(16)19-11-14-5-7-15(18)8-6-14/h1,5-10H,11H2,2-3H3
InChIKeyPVGSWYRZTZGGJW-UHFFFAOYSA-N
MW254.30 g/mol
LogP4.00
Rot. Bonds3

About 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene

2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene (PubChem CID 19106438) has the molecular formula C17H15FO and a molecular weight of 254.30 g/mol. Its IUPAC name is 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene
PubChem CID19106438
Molecular FormulaC17H15FO
Molecular Weight254.30 g/mol
Exact Mass254.11
IUPAC Name2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene
SMILESC#Cc1c(C)cc(C)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H15FO/c1-4-16-13(3)9-12(2)10-17(16)19-11-14-5-7-15(18)8-6-14/h1,5-10H,11H2,2-3H3
InChIKeyPVGSWYRZTZGGJW-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 54.00
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-fluoro-3-[(4-fluorophenyl)methoxy]-5-methylbenzene
CID 143178239
ethane;1-[(4-fluorophenyl)methoxy]-2-methyl-4-(trifluoromethyl)benzene
CID 143034150
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072
N-[1-[2-[(4-fluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 77003503
potassium trifluoro-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]boranuide
CID 63678321
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
1-fluoro-4-[(2-methoxyphenoxy)methyl]benzene
CID 957472
2-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 63326109
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]ethanol
CID 82090144
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]ethanamine
CID 112693380

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene?
The IUPAC name of 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene (CID 19106438) is 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene?
The canonical SMILES for 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene is C#Cc1c(C)cc(C)cc1OCc1ccc(F)cc1.
What is the InChIKey of 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene?
The InChIKey is PVGSWYRZTZGGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO/c1-4-16-13(3)9-12(2)10-17(16)19-11-14-5-7-15(18)8-6-14/h1,5-10H,11H2,2-3H3.
What are the key properties of 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene?
2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene has a molecular weight of 254.30 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 19106438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).