2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane

C15H17ClO2 — CID 146002992

IUPAC2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
SMILESCc1cc(C#CCOC2CCCCO2)ccc1Cl
InChIInChI=1S/C15H17ClO2/c1-12-11-13(7-8-14(12)16)5-4-10-18-15-6-2-3-9-17-15/h7-8,11,15H,2-3,6,9-10H2,1H3
InChIKeyPAWXDDNKNISQSB-UHFFFAOYSA-N
MW264.75 g/mol
LogP3.54
Rot. Bonds2

About 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane

2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane (PubChem CID 146002992) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane.

Molecular Properties

Compound Name2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
PubChem CID146002992
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
SMILESCc1cc(C#CCOC2CCCCO2)ccc1Cl
InChIInChI=1S/C15H17ClO2/c1-12-11-13(7-8-14(12)16)5-4-10-18-15-6-2-3-9-17-15/h7-8,11,15H,2-3,6,9-10H2,1H3
InChIKeyPAWXDDNKNISQSB-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
2-[3-(5-chloro-2-methoxyphenyl)prop-2-ynoxy]oxane
CID 146002899
2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
CID 19849488
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]oxane
CID 63214673
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136244
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
3-[3-methyl-4-(oxan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 63214722

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane?
The IUPAC name of 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane (CID 146002992) is 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane.
What is the SMILES notation for 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane?
The canonical SMILES for 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane is Cc1cc(C#CCOC2CCCCO2)ccc1Cl.
What is the InChIKey of 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane?
The InChIKey is PAWXDDNKNISQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-12-11-13(7-8-14(12)16)5-4-10-18-15-6-2-3-9-17-15/h7-8,11,15H,2-3,6,9-10H2,1H3.
What are the key properties of 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane?
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane has a molecular weight of 264.75 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane is sourced from PubChem (CID 146002992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).