5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one

C17H14O6 — CID 21027953

IUPAC5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one
SMILESCOc1ccc(C(C)C(=O)c2cc3oc(=O)oc3cc2O)cc1
InChIInChI=1S/C17H14O6/c1-9(10-3-5-11(21-2)6-4-10)16(19)12-7-14-15(8-13(12)18)23-17(20)22-14/h3-9,18H,1-2H3
InChIKeyGHAMZMDWAVJWQF-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.09
Rot. Bonds4

About 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one

5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one (PubChem CID 21027953) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one
PubChem CID21027953
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one
SMILESCOc1ccc(C(C)C(=O)c2cc3oc(=O)oc3cc2O)cc1
InChIInChI=1S/C17H14O6/c1-9(10-3-5-11(21-2)6-4-10)16(19)12-7-14-15(8-13(12)18)23-17(20)22-14/h3-9,18H,1-2H3
InChIKeyGHAMZMDWAVJWQF-UHFFFAOYSA-N
XLogP3.09
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one
CID 821427
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102
7-hydroxy-3-[1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]chromen-4-one
CID 163067771
2-(4-methoxyphenyl)-N,N-dimethylpropanamide
CID 20710885
2-(4-methoxyphenyl)-N-propan-2-ylpropanamide
CID 154459065
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
2-(4-methoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116848056
1-(4-methoxyphenyl)ethanone;2-(4-methoxyphenyl)propanoic acid
CID 157331478
N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284
3-[2-(4-methoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228886
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one?
The IUPAC name of 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one (CID 21027953) is 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one.
What is the SMILES notation for 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one?
The canonical SMILES for 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one is COc1ccc(C(C)C(=O)c2cc3oc(=O)oc3cc2O)cc1.
What is the InChIKey of 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one?
The InChIKey is GHAMZMDWAVJWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-9(10-3-5-11(21-2)6-4-10)16(19)12-7-14-15(8-13(12)18)23-17(20)22-14/h3-9,18H,1-2H3.
What are the key properties of 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one?
5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one has a molecular weight of 314.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[2-(4-methoxyphenyl)propanoyl]-1,3-benzodioxol-2-one is sourced from PubChem (CID 21027953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).