3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one

C17H12O5 — CID 6708810

IUPAC3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C17H12O5/c1-19-11-3-4-12-15(7-11)20-8-13(17(12)18)10-2-5-14-16(6-10)22-9-21-14/h2-8H,9H2,1H3
InChIKeyPCCZMNIBWCKFBC-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.20
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one

3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one (PubChem CID 6708810) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one
PubChem CID6708810
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C17H12O5/c1-19-11-3-4-12-15(7-11)20-8-13(17(12)18)10-2-5-14-16(6-10)22-9-21-14/h2-8H,9H2,1H3
InChIKeyPCCZMNIBWCKFBC-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 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one (CID 6708810) is 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one is COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one?
The InChIKey is PCCZMNIBWCKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-19-11-3-4-12-15(7-11)20-8-13(17(12)18)10-2-5-14-16(6-10)22-9-21-14/h2-8H,9H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one?
3-(1,3-benzodioxol-5-yl)-7-methoxychromen-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 3-(1,3-benzodioxol-5-yl)-7-methoxychromen-4-one is sourced from PubChem (CID 6708810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).