1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione

C18H16O7 — CID 91137834

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione
SMILESCOc1ccc(C(=O)C(OC)C(=O)c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C18H16O7/c1-22-11-4-5-12(13(19)8-11)17(21)18(23-2)16(20)10-3-6-14-15(7-10)25-9-24-14/h3-8,18-19H,9H2,1-2H3
InChIKeyIWBAYUJOSWUWKQ-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.21
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione

1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione (PubChem CID 91137834) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione
PubChem CID91137834
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione
SMILESCOc1ccc(C(=O)C(OC)C(=O)c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C18H16O7/c1-22-11-4-5-12(13(19)8-11)17(21)18(23-2)16(20)10-3-6-14-15(7-10)25-9-24-14/h3-8,18-19H,9H2,1-2H3
InChIKeyIWBAYUJOSWUWKQ-UHFFFAOYSA-N
XLogP2.21
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione
CID 42607646
1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 643011
(Z)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 42607652
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
N-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4-methoxybenzoyl)piperidine-4-carboxamide
CID 41410485

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione (CID 91137834) is 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione is COc1ccc(C(=O)C(OC)C(=O)c2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione?
The InChIKey is IWBAYUJOSWUWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-22-11-4-5-12(13(19)8-11)17(21)18(23-2)16(20)10-3-6-14-15(7-10)25-9-24-14/h3-8,18-19H,9H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione?
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione has a molecular weight of 344.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-2-methoxypropane-1,3-dione is sourced from PubChem (CID 91137834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).