2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane

C13H13ClO3 — CID 53406475

IUPAC2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane
SMILESClCC#CCOc1ccc(C2OCCO2)cc1
InChIInChI=1S/C13H13ClO3/c14-7-1-2-8-15-12-5-3-11(4-6-12)13-16-9-10-17-13/h3-6,13H,7-10H2
InChIKeyIFIPZTVHRCNHAV-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.35
Rot. Bonds3

About 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane

2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane (PubChem CID 53406475) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane
PubChem CID53406475
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane
SMILESClCC#CCOc1ccc(C2OCCO2)cc1
InChIInChI=1S/C13H13ClO3/c14-7-1-2-8-15-12-5-3-11(4-6-12)13-16-9-10-17-13/h3-6,13H,7-10H2
InChIKeyIFIPZTVHRCNHAV-UHFFFAOYSA-N
XLogP2.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-dioxolane
CID 19989572
4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile
CID 19989628
2-(4-but-3-enoxyphenyl)-1,3-dioxolane
CID 134895212
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane
CID 70936321
4-(1,3-dioxolan-2-yl)-N-[4-(1,3-dioxolan-2-yl)phenyl]aniline
CID 86258852
tris[4-(1,3-dioxolan-2-yl)phenyl]bismuthane
CID 45158487
2-[4-(1,3-dioxolan-2-yl)phenyl]ethanimine
CID 123926803
1,4-bis(3-bromoprop-2-ynoxy)benzene
CID 14207055
4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane
CID 82774938
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
2-[4-(1,3-dioxolan-2-yl)phenyl]ethanamine
CID 54217191

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane (CID 53406475) is 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane is ClCC#CCOc1ccc(C2OCCO2)cc1.
What is the InChIKey of 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane?
The InChIKey is IFIPZTVHRCNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c14-7-1-2-8-15-12-5-3-11(4-6-12)13-16-9-10-17-13/h3-6,13H,7-10H2.
What are the key properties of 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane?
2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane has a molecular weight of 252.70 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobut-2-ynoxy)phenyl]-1,3-dioxolane is sourced from PubChem (CID 53406475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).