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

C15H19ClO — CID 63418689

IUPAC1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
SMILESCCC(C)COc1cccc(C#CCCCl)c1
InChIInChI=1S/C15H19ClO/c1-3-13(2)12-17-15-9-6-8-14(11-15)7-4-5-10-16/h6,8-9,11,13H,3,5,10,12H2,1-2H3
InChIKeyLGMJUOZYUAHAHA-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.09
Rot. Bonds5

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

1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene (PubChem CID 63418689) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
PubChem CID63418689
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
SMILESCCC(C)COc1cccc(C#CCCCl)c1
InChIInChI=1S/C15H19ClO/c1-3-13(2)12-17-15-9-6-8-14(11-15)7-4-5-10-16/h6,8-9,11,13H,3,5,10,12H2,1-2H3
InChIKeyLGMJUOZYUAHAHA-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.09
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-methylpentoxy)benzene
CID 63418646
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
CID 65364467
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
CID 64774026
1-(2-ethylbutoxy)-3-prop-1-ynylbenzene
CID 68859858
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol
CID 60802171
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
1-[3-(2-methylbutoxy)phenyl]ethanol
CID 62104387
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene (CID 63418689) is 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene is CCC(C)COc1cccc(C#CCCCl)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene?
The InChIKey is LGMJUOZYUAHAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO/c1-3-13(2)12-17-15-9-6-8-14(11-15)7-4-5-10-16/h6,8-9,11,13H,3,5,10,12H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene?
1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene has a molecular weight of 250.77 g/mol, XLogP of 4.09, 5 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-methylbutoxy)benzene is sourced from PubChem (CID 63418689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).