2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one

C14H12O4 — CID 5018929

IUPAC2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
SMILESC=C(C)C1COc2cc3oc(=O)ccc3cc2O1
InChIInChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3
InChIKeyDUECABXXAMFFBH-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.51
Rot. Bonds1

About 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one

2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one (PubChem CID 5018929) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
PubChem CID5018929
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
SMILESC=C(C)C1COc2cc3oc(=O)ccc3cc2O1
InChIInChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3
InChIKeyDUECABXXAMFFBH-UHFFFAOYSA-N
XLogP2.51
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one?
The IUPAC name of 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one (CID 5018929) is 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one.
What is the SMILES notation for 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one?
The canonical SMILES for 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one is C=C(C)C1COc2cc3oc(=O)ccc3cc2O1.
What is the InChIKey of 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one?
The InChIKey is DUECABXXAMFFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3.
What are the key properties of 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one?
2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one has a molecular weight of 244.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one is sourced from PubChem (CID 5018929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).