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

C18H14O6 — CID 629853

IUPAC3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3
InChIKeyIMPPSJRGMZYGJW-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.21
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one (PubChem CID 629853) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one
PubChem CID629853
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3
InChIKeyIMPPSJRGMZYGJW-UHFFFAOYSA-N
XLogP3.21
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Rotenone
CID 6758
Tangeretin
CID 68077
Imperatorin
CID 10212
Diosmetin
CID 5281612
Formononetin
CID 5280378
Biochanin A
CID 5280373
Glycitein
CID 5317750
Nobiletin
CID 72344
Calycosin
CID 5280448
Tectorigenin
CID 5281811
Prunetin
CID 5281804
8-Hydroxydaidzein
CID 5466139

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one (CID 629853) is 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one?
The InChIKey is IMPPSJRGMZYGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one?
3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one has a molecular weight of 326.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 629853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).