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

C14H12ClNO2 — CID 60873086

IUPAC4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole
SMILESCc1ccc(OCc2cnoc2)c(C#CCCl)c1
InChIInChI=1S/C14H12ClNO2/c1-11-4-5-14(13(7-11)3-2-6-15)17-9-12-8-16-18-10-12/h4-5,7-8,10H,6,9H2,1H3
InChIKeyRNIHHFYBDDWBEV-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.15
Rot. Bonds3

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

4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole (PubChem CID 60873086) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole.

Molecular Properties

Compound Name4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole
PubChem CID60873086
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole
SMILESCc1ccc(OCc2cnoc2)c(C#CCCl)c1
InChIInChI=1S/C14H12ClNO2/c1-11-4-5-14(13(7-11)3-2-6-15)17-9-12-8-16-18-10-12/h4-5,7-8,10H,6,9H2,1H3
InChIKeyRNIHHFYBDDWBEV-UHFFFAOYSA-N
XLogP3.15
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.15
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-[[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-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
N-methyl-1-[5-methyl-2-(1,2-oxazol-4-ylmethoxy)phenyl]ethanamine
CID 60870572
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole?
The IUPAC name of 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole (CID 60873086) is 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole.
What is the SMILES notation for 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole?
The canonical SMILES for 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole is Cc1ccc(OCc2cnoc2)c(C#CCCl)c1.
What is the InChIKey of 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole?
The InChIKey is RNIHHFYBDDWBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c1-11-4-5-14(13(7-11)3-2-6-15)17-9-12-8-16-18-10-12/h4-5,7-8,10H,6,9H2,1H3.
What are the key properties of 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole?
4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole has a molecular weight of 261.71 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-1,2-oxazole is sourced from PubChem (CID 60873086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).