1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene

C12H13ClO2 — CID 65364467

IUPAC1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
SMILESCOCOc1cccc(C#CCCCl)c1
InChIInChI=1S/C12H13ClO2/c1-14-10-15-12-7-4-6-11(9-12)5-2-3-8-13/h4,6-7,9H,3,8,10H2,1H3
InChIKeyUSKAQXRGRNPLKD-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.65
Rot. Bonds4

About 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene

1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene (PubChem CID 65364467) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
PubChem CID65364467
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
SMILESCOCOc1cccc(C#CCCCl)c1
InChIInChI=1S/C12H13ClO2/c1-14-10-15-12-7-4-6-11(9-12)5-2-3-8-13/h4,6-7,9H,3,8,10H2,1H3
InChIKeyUSKAQXRGRNPLKD-UHFFFAOYSA-N
XLogP2.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene (CID 65364467) is 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene is COCOc1cccc(C#CCCCl)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene?
The InChIKey is USKAQXRGRNPLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-14-10-15-12-7-4-6-11(9-12)5-2-3-8-13/h4,6-7,9H,3,8,10H2,1H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene?
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene has a molecular weight of 224.69 g/mol, XLogP of 2.65, 4 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-(methoxymethoxy)benzene is sourced from PubChem (CID 65364467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).