1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one

C19H16O4 — CID 5319626

IUPAC1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one
SMILESCC(=O)Cc1ccc2oc(-c3ccc4c(c3)OCO4)c(C)c2c1
InChIInChI=1S/C19H16O4/c1-11(20)7-13-3-5-16-15(8-13)12(2)19(23-16)14-4-6-17-18(9-14)22-10-21-17/h3-6,8-9H,7,10H2,1-2H3
InChIKeyRMYCQPGRJOLBJY-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.27
Rot. Bonds3

About 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one

1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one (PubChem CID 5319626) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one
PubChem CID5319626
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one
SMILESCC(=O)Cc1ccc2oc(-c3ccc4c(c3)OCO4)c(C)c2c1
InChIInChI=1S/C19H16O4/c1-11(20)7-13-3-5-16-15(8-13)12(2)19(23-16)14-4-6-17-18(9-14)22-10-21-17/h3-6,8-9H,7,10H2,1-2H3
InChIKeyRMYCQPGRJOLBJY-UHFFFAOYSA-N
XLogP4.27
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol
CID 45360151
2-(1,3-benzodioxol-5-yl)-6-(2-iminopropyl)chromen-4-one
CID 58097562
[2-(1,3-benzodioxol-5-yl)-1-benzofuran-3-yl]methanol
CID 11380149
4-[5-(hydroxymethyl)-3-methyl-1-benzofuran-2-yl]phenol
CID 14213217
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 975628
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(5-bromo-3-methyl-1-benzofuran-2-yl)propan-2-one
CID 82264330

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one (CID 5319626) is 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one is CC(=O)Cc1ccc2oc(-c3ccc4c(c3)OCO4)c(C)c2c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one?
The InChIKey is RMYCQPGRJOLBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-11(20)7-13-3-5-16-15(8-13)12(2)19(23-16)14-4-6-17-18(9-14)22-10-21-17/h3-6,8-9H,7,10H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one?
1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one has a molecular weight of 308.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one is sourced from PubChem (CID 5319626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).