2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene

C14H17ClO2 — CID 55025075

IUPAC2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
SMILESCCOCCOc1ccc(C)cc1C#CCCl
InChIInChI=1S/C14H17ClO2/c1-3-16-9-10-17-14-7-6-12(2)11-13(14)5-4-8-15/h6-7,11H,3,8-10H2,1-2H3
InChIKeyMOMUFRIVICYYGY-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.00
Rot. Bonds5

About 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene

2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene (PubChem CID 55025075) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
PubChem CID55025075
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
SMILESCCOCCOc1ccc(C)cc1C#CCCl
InChIInChI=1S/C14H17ClO2/c1-3-16-9-10-17-14-7-6-12(2)11-13(14)5-4-8-15/h6-7,11H,3,8-10H2,1-2H3
InChIKeyMOMUFRIVICYYGY-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-ethoxyethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 60800596
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
CID 65180661
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
1-(2-ethoxyethoxy)-2,4-dimethylbenzene
CID 60644510
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899383

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene (CID 55025075) is 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene is CCOCCOc1ccc(C)cc1C#CCCl.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene?
The InChIKey is MOMUFRIVICYYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-3-16-9-10-17-14-7-6-12(2)11-13(14)5-4-8-15/h6-7,11H,3,8-10H2,1-2H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene?
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene has a molecular weight of 252.74 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene is sourced from PubChem (CID 55025075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).