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

C18H25ClO — CID 63419387

IUPAC4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
SMILESCCCCCCCOc1ccc(C#CCCCl)cc1C
InChIInChI=1S/C18H25ClO/c1-3-4-5-6-9-14-20-18-12-11-17(15-16(18)2)10-7-8-13-19/h11-12,15H,3-6,8-9,13-14H2,1-2H3
InChIKeyLENDPZGGUXRJFF-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.32
Rot. Bonds8

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

4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene (PubChem CID 63419387) has the molecular formula C18H25ClO and a molecular weight of 292.85 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
PubChem CID63419387
Molecular FormulaC18H25ClO
Molecular Weight292.85 g/mol
Exact Mass292.16
IUPAC Name4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
SMILESCCCCCCCOc1ccc(C#CCCCl)cc1C
InChIInChI=1S/C18H25ClO/c1-3-4-5-6-9-14-20-18-12-11-17(15-16(18)2)10-7-8-13-19/h11-12,15H,3-6,8-9,13-14H2,1-2H3
InChIKeyLENDPZGGUXRJFF-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

4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
CID 63214329
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 106728229
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982308
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene (CID 63419387) is 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene is CCCCCCCOc1ccc(C#CCCCl)cc1C.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene?
The InChIKey is LENDPZGGUXRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO/c1-3-4-5-6-9-14-20-18-12-11-17(15-16(18)2)10-7-8-13-19/h11-12,15H,3-6,8-9,13-14H2,1-2H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene?
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-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 4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene is sourced from PubChem (CID 63419387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).