2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene

C17H23ClO3 — CID 103181814

IUPAC2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
SMILESCOCCCOCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C17H23ClO3/c1-15-7-8-17(16(14-15)6-3-4-9-18)21-13-12-20-11-5-10-19-2/h7-8,14H,4-5,9-13H2,1-2H3
InChIKeyAAVQOZCIZIBZOU-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.41
Rot. Bonds9

About 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene

2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene (PubChem CID 103181814) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
PubChem CID103181814
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Name2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
SMILESCOCCCOCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C17H23ClO3/c1-15-7-8-17(16(14-15)6-3-4-9-18)21-13-12-20-11-5-10-19-2/h7-8,14H,4-5,9-13H2,1-2H3
InChIKeyAAVQOZCIZIBZOU-UHFFFAOYSA-N
XLogP3.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
CID 65180661
1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
CID 61492800
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene (CID 103181814) is 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene is COCCCOCCOc1ccc(C)cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene?
The InChIKey is AAVQOZCIZIBZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3/c1-15-7-8-17(16(14-15)6-3-4-9-18)21-13-12-20-11-5-10-19-2/h7-8,14H,4-5,9-13H2,1-2H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene?
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene has a molecular weight of 310.82 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene is sourced from PubChem (CID 103181814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).