2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane

C16H19ClO2 — CID 63214673

IUPAC2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
SMILESCc1cc(C#CCCl)ccc1OCC1CCCCO1
InChIInChI=1S/C16H19ClO2/c1-13-11-14(5-4-9-17)7-8-16(13)19-12-15-6-2-3-10-18-15/h7-8,11,15H,2-3,6,9-10,12H2,1H3
InChIKeyDIYYYOYSRFDGHO-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.53
Rot. Bonds3

About 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane

2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane (PubChem CID 63214673) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
PubChem CID63214673
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
SMILESCc1cc(C#CCCl)ccc1OCC1CCCCO1
InChIInChI=1S/C16H19ClO2/c1-13-11-14(5-4-9-17)7-8-16(13)19-12-15-6-2-3-10-18-15/h7-8,11,15H,2-3,6,9-10,12H2,1H3
InChIKeyDIYYYOYSRFDGHO-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722
3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 55161145
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
CID 104706796
4-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]oxane
CID 63935497
4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
CID 63214676
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
CID 43591843
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
CID 114348445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane?
The IUPAC name of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane (CID 63214673) is 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane.
What is the SMILES notation for 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane?
The canonical SMILES for 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane is Cc1cc(C#CCCl)ccc1OCC1CCCCO1.
What is the InChIKey of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane?
The InChIKey is DIYYYOYSRFDGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-13-11-14(5-4-9-17)7-8-16(13)19-12-15-6-2-3-10-18-15/h7-8,11,15H,2-3,6,9-10,12H2,1H3.
What are the key properties of 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane?
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane has a molecular weight of 278.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane is sourced from PubChem (CID 63214673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).