2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene

C16H21ClO2 — CID 104648761

IUPAC2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
SMILESCOCCCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C16H21ClO2/c1-14-8-9-16(19-12-6-5-11-18-2)15(13-14)7-3-4-10-17/h8-9,13H,4-6,10-12H2,1-2H3
InChIKeyNNPCLFJQAXSOFH-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.78
Rot. Bonds7

About 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene

2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene (PubChem CID 104648761) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
PubChem CID104648761
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
SMILESCOCCCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C16H21ClO2/c1-14-8-9-16(19-12-6-5-11-18-2)15(13-14)7-3-4-10-17/h8-9,13H,4-6,10-12H2,1-2H3
InChIKeyNNPCLFJQAXSOFH-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.78
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

2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
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
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
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
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
4-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene (CID 104648761) is 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene is COCCCCOc1ccc(C)cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene?
The InChIKey is NNPCLFJQAXSOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-14-8-9-16(19-12-6-5-11-18-2)15(13-14)7-3-4-10-17/h8-9,13H,4-6,10-12H2,1-2H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene?
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene has a molecular weight of 280.80 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene is sourced from PubChem (CID 104648761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).