1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene

C17H23ClO2 — CID 106455495

IUPAC1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCc1cc(OCCOCC(C)C)ccc1C#CCCCl
InChIInChI=1S/C17H23ClO2/c1-14(2)13-19-10-11-20-17-8-7-16(15(3)12-17)6-4-5-9-18/h7-8,12,14H,5,9-11,13H2,1-3H3
InChIKeyGHVVYFYJZLMQKK-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.03
Rot. Bonds7

About 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene

1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene (PubChem CID 106455495) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
PubChem CID106455495
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
SMILESCc1cc(OCCOCC(C)C)ccc1C#CCCCl
InChIInChI=1S/C17H23ClO2/c1-14(2)13-19-10-11-20-17-8-7-16(15(3)12-17)6-4-5-9-18/h7-8,12,14H,5,9-11,13H2,1-3H3
InChIKeyGHVVYFYJZLMQKK-UHFFFAOYSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.03
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

1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 65203200
4-[4-(2-ethoxyethoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83134632
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
1-(4-chlorobut-1-ynyl)-4-(cyclohexylmethoxy)-2-methylbenzene
CID 83134803
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202491
1-[3-[4-(4-chlorobut-1-ynyl)-3-methylphenoxy]propyl]imidazole
CID 83137561
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455497

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene (CID 106455495) is 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene is Cc1cc(OCCOCC(C)C)ccc1C#CCCCl.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene?
The InChIKey is GHVVYFYJZLMQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-14(2)13-19-10-11-20-17-8-7-16(15(3)12-17)6-4-5-9-18/h7-8,12,14H,5,9-11,13H2,1-3H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene?
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene has a molecular weight of 294.82 g/mol, XLogP of 4.03, 7 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)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene is sourced from PubChem (CID 106455495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).