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

C18H25ClO — CID 60800464

IUPAC2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
SMILESCCCCCCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C18H25ClO/c1-3-4-5-6-9-14-20-18-12-11-16(2)15-17(18)10-7-8-13-19/h11-12,15H,3-6,8-9,13-14H2,1-2H3
InChIKeyNAZNCPGILUORST-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.32
Rot. Bonds8

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

2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene (PubChem CID 60800464) has the molecular formula C18H25ClO and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
PubChem CID60800464
Molecular FormulaC18H25ClO
Molecular Weight292.85 g/mol
Exact Mass292.16
IUPAC Name2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
SMILESCCCCCCCOc1ccc(C)cc1C#CCCCl
InChIInChI=1S/C18H25ClO/c1-3-4-5-6-9-14-20-18-12-11-16(2)15-17(18)10-7-8-13-19/h11-12,15H,3-6,8-9,13-14H2,1-2H3
InChIKeyNAZNCPGILUORST-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.32
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-hexoxy-4-methylbenzene
CID 54860599
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-heptoxy-4-methylbenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene (CID 60800464) is 2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene is CCCCCCCOc1ccc(C)cc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene?
The InChIKey is NAZNCPGILUORST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO/c1-3-4-5-6-9-14-20-18-12-11-16(2)15-17(18)10-7-8-13-19/h11-12,15H,3-6,8-9,13-14H2,1-2H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene?
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene has a molecular weight of 292.85 g/mol, XLogP of 5.32, 8 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-heptoxy-4-methylbenzene is sourced from PubChem (CID 60800464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).