2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene

C13H15ClO — CID 170468047

IUPAC2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene
SMILESCOc1cc(C)c(C#CCCCl)c(C)c1
InChIInChI=1S/C13H15ClO/c1-10-8-12(15-3)9-11(2)13(10)6-4-5-7-14/h8-9H,5,7H2,1-3H3
InChIKeyASNSLSGRKCRWBF-UHFFFAOYSA-N
MW222.71 g/mol
LogP3.29
Rot. Bonds2

About 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene

2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene (PubChem CID 170468047) has the molecular formula C13H15ClO and a molecular weight of 222.71 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene
PubChem CID170468047
Molecular FormulaC13H15ClO
Molecular Weight222.71 g/mol
Exact Mass222.08
IUPAC Name2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene
SMILESCOc1cc(C)c(C#CCCCl)c(C)c1
InChIInChI=1S/C13H15ClO/c1-10-8-12(15-3)9-11(2)13(10)6-4-5-7-14/h8-9H,5,7H2,1-3H3
InChIKeyASNSLSGRKCRWBF-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 53.29
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

3-(4-chlorobut-1-ynyl)-5-methoxyaniline
CID 170467845
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
1-(4-chlorobut-1-ynyl)-4-(ethoxymethoxy)-2-methylbenzene
CID 83135043
1-(4-chlorobut-1-ynyl)-4-cyclopentyloxy-2-methylbenzene
CID 83134964
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578
4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
CID 54923371
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine
CID 106220248
1-(4-chlorobut-1-ynyl)-2-methyl-4-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455495

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene (CID 170468047) is 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene is COc1cc(C)c(C#CCCCl)c(C)c1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene?
The InChIKey is ASNSLSGRKCRWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-10-8-12(15-3)9-11(2)13(10)6-4-5-7-14/h8-9H,5,7H2,1-3H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene?
2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene has a molecular weight of 222.71 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-5-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 170468047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).