9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one

C22H18O5 — CID 118529965

IUPAC9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)OC2
InChIInChI=1S/C22H18O5/c1-11-6-14-15(7-12(11)2)21(24-3)16-9-25-22(23)20(16)19(14)13-4-5-17-18(8-13)27-10-26-17/h4-8H,9-10H2,1-3H3
InChIKeyITMODSQHXYVZDN-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.53
Rot. Bonds2

About 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one (PubChem CID 118529965) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
PubChem CID118529965
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)OC2
InChIInChI=1S/C22H18O5/c1-11-6-14-15(7-12(11)2)21(24-3)16-9-25-22(23)20(16)19(14)13-4-5-17-18(8-13)27-10-26-17/h4-8H,9-10H2,1-3H3
InChIKeyITMODSQHXYVZDN-UHFFFAOYSA-N
XLogP4.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

4-methoxy-9-(4-methoxyphenyl)-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529990
4-methoxy-9-(3-methoxy-5-methylphenyl)-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118530000
4-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]butanenitrile
CID 139511855
[2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-methoxy-5-methyloxan-3-yl] acetate
CID 118516900
1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4-methoxy-N,6,7-trimethylnaphthalene-2-carboxamide;9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-methoxy-2,6,7-trimethyl-3H-benzo[f]isoindol-1-one;ethane;trimethylalumane
CID 159009410
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
CID 158694845
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)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 130376617
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-(3-hydroxypropoxy)-3H-benzo[f][2]benzofuran-1-one
CID 129085928
5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 169446908
2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]acetamide
CID 156626887

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one (CID 118529965) is 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one is COc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(C)c(C)cc13)C(=O)OC2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is ITMODSQHXYVZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-11-6-14-15(7-12(11)2)21(24-3)16-9-25-22(23)20(16)19(14)13-4-5-17-18(8-13)27-10-26-17/h4-8H,9-10H2,1-3H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one?
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 362.38 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 118529965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).