2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene

C17H14ClFO — CID 60799542

IUPAC2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2cccc(F)c2)c(C#CCCl)c1
InChIInChI=1S/C17H14ClFO/c1-13-7-8-17(15(10-13)5-3-9-18)20-12-14-4-2-6-16(19)11-14/h2,4,6-8,10-11H,9,12H2,1H3
InChIKeyFXTVXORPGWKFFO-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.30
Rot. Bonds3

About 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene

2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene (PubChem CID 60799542) has the molecular formula C17H14ClFO and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
PubChem CID60799542
Molecular FormulaC17H14ClFO
Molecular Weight288.75 g/mol
Exact Mass288.07
IUPAC Name2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2cccc(F)c2)c(C#CCCl)c1
InChIInChI=1S/C17H14ClFO/c1-13-7-8-17(15(10-13)5-3-9-18)20-12-14-4-2-6-16(19)11-14/h2,4,6-8,10-11H,9,12H2,1H3
InChIKeyFXTVXORPGWKFFO-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239
3-[5-methyl-2-[(3-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 60800065
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
CID 102878103
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
2-bromo-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 28533453
4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole
CID 60873086
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
4-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 60801715
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene (CID 60799542) is 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene is Cc1ccc(OCc2cccc(F)c2)c(C#CCCl)c1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene?
The InChIKey is FXTVXORPGWKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO/c1-13-7-8-17(15(10-13)5-3-9-18)20-12-14-4-2-6-16(19)11-14/h2,4,6-8,10-11H,9,12H2,1H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene?
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene has a molecular weight of 288.75 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene is sourced from PubChem (CID 60799542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).