4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one

C20H14O6 — CID 54081891

IUPAC4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1c(O)ccc2cc3c(c(-c4ccc5c(c4)OCO5)c12)COC3=O
InChIInChI=1S/C20H14O6/c1-23-19-14(21)4-2-10-6-12-13(8-24-20(12)22)17(18(10)19)11-3-5-15-16(7-11)26-9-25-15/h2-7,21H,8-9H2,1H3
InChIKeyMNSCEVHUCKBMRJ-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.62
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one

4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 54081891) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID54081891
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1c(O)ccc2cc3c(c(-c4ccc5c(c4)OCO5)c12)COC3=O
InChIInChI=1S/C20H14O6/c1-23-19-14(21)4-2-10-6-12-13(8-24-20(12)22)17(18(10)19)11-3-5-15-16(7-11)26-9-25-15/h2-7,21H,8-9H2,1H3
InChIKeyMNSCEVHUCKBMRJ-UHFFFAOYSA-N
XLogP3.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 11122050
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793
4-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 12869115
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
CID 158694845
5,6,7-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H-benzo[f][2]benzofuran-3-one
CID 101050695
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
4-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]butanenitrile
CID 139511855
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one (CID 54081891) is 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one is COc1c(O)ccc2cc3c(c(-c4ccc5c(c4)OCO5)c12)COC3=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is MNSCEVHUCKBMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6/c1-23-19-14(21)4-2-10-6-12-13(8-24-20(12)22)17(18(10)19)11-3-5-15-16(7-11)26-9-25-15/h2-7,21H,8-9H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one?
4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 350.33 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 54081891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).