4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole

C16H14O3 — CID 91017639

IUPAC4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole
SMILESC=CCOc1ccccc1-c1cccc2c1OCO2
InChIInChI=1S/C16H14O3/c1-2-10-17-14-8-4-3-6-12(14)13-7-5-9-15-16(13)19-11-18-15/h2-9H,1,10-11H2
InChIKeyCHBDFLWGTNWYHK-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.65
Rot. Bonds4

About 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole

4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole (PubChem CID 91017639) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole
PubChem CID91017639
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole
SMILESC=CCOc1ccccc1-c1cccc2c1OCO2
InChIInChI=1S/C16H14O3/c1-2-10-17-14-8-4-3-6-12(14)13-7-5-9-15-16(13)19-11-18-15/h2-9H,1,10-11H2
InChIKeyCHBDFLWGTNWYHK-UHFFFAOYSA-N
XLogP3.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole?
The IUPAC name of 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole (CID 91017639) is 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole.
What is the SMILES notation for 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole?
The canonical SMILES for 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole is C=CCOc1ccccc1-c1cccc2c1OCO2.
What is the InChIKey of 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole?
The InChIKey is CHBDFLWGTNWYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-2-10-17-14-8-4-3-6-12(14)13-7-5-9-15-16(13)19-11-18-15/h2-9H,1,10-11H2.
What are the key properties of 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole?
4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole has a molecular weight of 254.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole is sourced from PubChem (CID 91017639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).