1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene

C17H23ClO2 — CID 61484352

IUPAC1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCC(C)CCOCCOc1cccc(C#CCCCl)c1
InChIInChI=1S/C17H23ClO2/c1-15(2)9-11-19-12-13-20-17-8-5-7-16(14-17)6-3-4-10-18/h5,7-8,14-15H,4,9-13H2,1-2H3
InChIKeyPTRDSLUKLCJRIN-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.11
Rot. Bonds8

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

1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene (PubChem CID 61484352) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
PubChem CID61484352
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCC(C)CCOCCOc1cccc(C#CCCCl)c1
InChIInChI=1S/C17H23ClO2/c1-15(2)9-11-19-12-13-20-17-8-5-7-16(14-17)6-3-4-10-18/h5,7-8,14-15H,4,9-13H2,1-2H3
InChIKeyPTRDSLUKLCJRIN-UHFFFAOYSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 65203200
1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
CID 63418646
1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
CID 63418689
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
CID 65364467
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495
4-[3-[2-(2-cyclopropylethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 106203810

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene (CID 61484352) is 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene is CC(C)CCOCCOc1cccc(C#CCCCl)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene?
The InChIKey is PTRDSLUKLCJRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-15(2)9-11-19-12-13-20-17-8-5-7-16(14-17)6-3-4-10-18/h5,7-8,14-15H,4,9-13H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene?
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene has a molecular weight of 294.82 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene is sourced from PubChem (CID 61484352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).