1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione

C19H14O6 — CID 627910

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione
SMILESCOc1c(C(=O)CC(=O)c2ccc3c(c2)OCO3)ccc2occc12
InChIInChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3
InChIKeySDJBCBKWKASUCJ-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.63
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione

1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione (PubChem CID 627910) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione
PubChem CID627910
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione
SMILESCOc1c(C(=O)CC(=O)c2ccc3c(c2)OCO3)ccc2occc12
InChIInChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3
InChIKeySDJBCBKWKASUCJ-UHFFFAOYSA-N
XLogP3.63
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione (CID 627910) is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione is COc1c(C(=O)CC(=O)c2ccc3c(c2)OCO3)ccc2occc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione?
The InChIKey is SDJBCBKWKASUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione?
1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione has a molecular weight of 338.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione is sourced from PubChem (CID 627910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).