2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one

C17H12O5 — CID 86059964

IUPAC2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3ccccc3o2)cc2c1OCO2
InChIInChI=1S/C17H12O5/c1-19-15-6-10(7-16-17(15)21-9-20-16)14-8-12(18)11-4-2-3-5-13(11)22-14/h2-8H,9H2,1H3
InChIKeyXYMIWTLARLBFMJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.20
Rot. Bonds2

About 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one

2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one (PubChem CID 86059964) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
PubChem CID86059964
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3ccccc3o2)cc2c1OCO2
InChIInChI=1S/C17H12O5/c1-19-15-6-10(7-16-17(15)21-9-20-16)14-8-12(18)11-4-2-3-5-13(11)22-14/h2-8H,9H2,1H3
InChIKeyXYMIWTLARLBFMJ-UHFFFAOYSA-N
XLogP3.20
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one?
The IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one (CID 86059964) is 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one.
What is the SMILES notation for 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one?
The canonical SMILES for 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one is COc1cc(-c2cc(=O)c3ccccc3o2)cc2c1OCO2.
What is the InChIKey of 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one?
The InChIKey is XYMIWTLARLBFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-19-15-6-10(7-16-17(15)21-9-20-16)14-8-12(18)11-4-2-3-5-13(11)22-14/h2-8H,9H2,1H3.
What are the key properties of 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one?
2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one has a molecular weight of 296.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one is sourced from PubChem (CID 86059964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).