2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one

C18H14O6 — CID 11834369

IUPAC2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one
SMILESCOc1ccc2c(=O)cc(-c3ccc4c(c3)OCO4)oc2c1OC
InChIInChI=1S/C18H14O6/c1-20-14-6-4-11-12(19)8-15(24-17(11)18(14)21-2)10-3-5-13-16(7-10)23-9-22-13/h3-8H,9H2,1-2H3
InChIKeyTWGGDOYBQYZGQL-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.21
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one

2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one (PubChem CID 11834369) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one
PubChem CID11834369
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one
SMILESCOc1ccc2c(=O)cc(-c3ccc4c(c3)OCO4)oc2c1OC
InChIInChI=1S/C18H14O6/c1-20-14-6-4-11-12(19)8-15(24-17(11)18(14)21-2)10-3-5-13-16(7-10)23-9-22-13/h3-8H,9H2,1-2H3
InChIKeyTWGGDOYBQYZGQL-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

2-[4-(dimethylamino)phenyl]-7,8-dimethoxychromen-4-one;hydrobromide
CID 66521679
2-(1,3-benzodioxol-5-yl)-5-methoxyfuro[2,3-h]chromen-4-one
CID 12778488
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772
methyl 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-carboxylate
CID 91429082
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl formate
CID 44577177
5-(7-methoxy-5-prop-2-enyl-1-benzofuran-2-yl)-1,3-benzodioxole
CID 11243755
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
8-[4-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
CID 164861171
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91637654
2-(aminomethyl)-7,8-dimethoxychromen-4-one;hydrochloride
CID 82020834
3-[2-(1,3-benzodioxol-5-yl)-6-bromo-7-methoxy-1-benzofuran-5-yl]propan-1-ol
CID 44577180

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one (CID 11834369) is 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one is COc1ccc2c(=O)cc(-c3ccc4c(c3)OCO4)oc2c1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one?
The InChIKey is TWGGDOYBQYZGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-20-14-6-4-11-12(19)8-15(24-17(11)18(14)21-2)10-3-5-13-16(7-10)23-9-22-13/h3-8H,9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one?
2-(1,3-benzodioxol-5-yl)-7,8-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 2-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one is sourced from PubChem (CID 11834369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).