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

C16H19ClO3 — CID 104706796

IUPAC2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
SMILESCOc1ccc(OCC2CCCCO2)c(C#CCCl)c1
InChIInChI=1S/C16H19ClO3/c1-18-14-7-8-16(13(11-14)5-4-9-17)20-12-15-6-2-3-10-19-15/h7-8,11,15H,2-3,6,9-10,12H2,1H3
InChIKeyFDIBFDJOFSPFSU-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.23
Rot. Bonds4

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

2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane (PubChem CID 104706796) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
PubChem CID104706796
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane
SMILESCOc1ccc(OCC2CCCCO2)c(C#CCCl)c1
InChIInChI=1S/C16H19ClO3/c1-18-14-7-8-16(13(11-14)5-4-9-17)20-12-15-6-2-3-10-19-15/h7-8,11,15H,2-3,6,9-10,12H2,1H3
InChIKeyFDIBFDJOFSPFSU-UHFFFAOYSA-N
XLogP3.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine
CID 104706832
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673
[5-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 43591968
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
3-[5-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-yn-1-amine
CID 104706850
[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 61267945
1-[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 61268338
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
4-methoxy-2-(oxan-2-ylmethoxy)benzenecarbothioamide
CID 81303078
3-[2-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 83134156
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane?
The IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane (CID 104706796) is 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane.
What is the SMILES notation for 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane?
The canonical SMILES for 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane is COc1ccc(OCC2CCCCO2)c(C#CCCl)c1.
What is the InChIKey of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane?
The InChIKey is FDIBFDJOFSPFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-18-14-7-8-16(13(11-14)5-4-9-17)20-12-15-6-2-3-10-19-15/h7-8,11,15H,2-3,6,9-10,12H2,1H3.
What are the key properties of 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane?
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane has a molecular weight of 294.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]oxane is sourced from PubChem (CID 104706796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).