1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene

C16H21ClO — CID 63418646

IUPAC1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
SMILESCCCC(C)COc1cccc(C#CCCCl)c1
InChIInChI=1S/C16H21ClO/c1-3-7-14(2)13-18-16-10-6-9-15(12-16)8-4-5-11-17/h6,9-10,12,14H,3,5,7,11,13H2,1-2H3
InChIKeyNOYSIEBPNJOSPJ-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.48
Rot. Bonds6

About 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene

1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene (PubChem CID 63418646) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
PubChem CID63418646
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
SMILESCCCC(C)COc1cccc(C#CCCCl)c1
InChIInChI=1S/C16H21ClO/c1-3-7-14(2)13-18-16-10-6-9-15(12-16)8-4-5-11-17/h6,9-10,12,14H,3,5,7,11,13H2,1-2H3
InChIKeyNOYSIEBPNJOSPJ-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
CID 63418689
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
CID 65364467
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
1-(6-chloro-2-methylhexoxy)-3-pentadecylbenzene
CID 54090557
1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
CID 64774026
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine
CID 107885395
2-methyl-N-[[3-(2-methylpentoxy)phenyl]methyl]propan-2-amine
CID 55192326
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene (CID 63418646) is 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene is CCCC(C)COc1cccc(C#CCCCl)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene?
The InChIKey is NOYSIEBPNJOSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-3-7-14(2)13-18-16-10-6-9-15(12-16)8-4-5-11-17/h6,9-10,12,14H,3,5,7,11,13H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene?
1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene has a molecular weight of 264.80 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene is sourced from PubChem (CID 63418646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).