2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene

C19H19ClO — CID 63418732

IUPAC2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2cc(C)ccc2C)c(C#CCCl)c1
InChIInChI=1S/C19H19ClO/c1-14-6-8-16(3)18(12-14)13-21-19-9-7-15(2)11-17(19)5-4-10-20/h6-9,11-12H,10,13H2,1-3H3
InChIKeyCFNWEICLDALCET-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.78
Rot. Bonds3

About 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene

2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene (PubChem CID 63418732) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
PubChem CID63418732
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
SMILESCc1ccc(OCc2cc(C)ccc2C)c(C#CCCl)c1
InChIInChI=1S/C19H19ClO/c1-14-6-8-16(3)18(12-14)13-21-19-9-7-15(2)11-17(19)5-4-10-20/h6-9,11-12H,10,13H2,1-3H3
InChIKeyCFNWEICLDALCET-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.78
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

3-[2-[(5-fluoro-2-methylphenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 105374454
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
CID 102878103
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 60799542
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole
CID 60873086
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene (CID 63418732) is 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene is Cc1ccc(OCc2cc(C)ccc2C)c(C#CCCl)c1.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene?
The InChIKey is CFNWEICLDALCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c1-14-6-8-16(3)18(12-14)13-21-19-9-7-15(2)11-17(19)5-4-10-20/h6-9,11-12H,10,13H2,1-3H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene?
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene has a molecular weight of 298.81 g/mol, XLogP of 4.78, 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-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene is sourced from PubChem (CID 63418732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).