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

C17H23ClO — CID 54860599

IUPAC2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
SMILESCCCCCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C17H23ClO/c1-3-4-5-8-13-19-17-11-10-15(2)14-16(17)9-6-7-12-18/h10-11,14H,3-5,7-8,12-13H2,1-2H3
InChIKeyLZLOFFBOULZMSU-UHFFFAOYSA-N
MW278.82 g/mol
LogP4.93
Rot. Bonds7

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

2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene (PubChem CID 54860599) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
PubChem CID54860599
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
SMILESCCCCCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C17H23ClO/c1-3-4-5-8-13-19-17-11-10-15(2)14-16(17)9-6-7-12-18/h10-11,14H,3-5,7-8,12-13H2,1-2H3
InChIKeyLZLOFFBOULZMSU-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
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
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene (CID 54860599) is 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene is CCCCCCOc1ccc(C)cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene?
The InChIKey is LZLOFFBOULZMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-3-4-5-8-13-19-17-11-10-15(2)14-16(17)9-6-7-12-18/h10-11,14H,3-5,7-8,12-13H2,1-2H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene?
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene has a molecular weight of 278.82 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene is sourced from PubChem (CID 54860599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).