1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione

C17H14O5 — CID 13263263

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14O5/c1-20-13-5-2-11(3-6-13)14(18)9-15(19)12-4-7-16-17(8-12)22-10-21-16/h2-8H,9-10H2,1H3
InChIKeyRLRPSGBCNOXRCF-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.88
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione

1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 13263263) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID13263263
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14O5/c1-20-13-5-2-11(3-6-13)14(18)9-15(19)12-4-7-16-17(8-12)22-10-21-16/h2-8H,9-10H2,1H3
InChIKeyRLRPSGBCNOXRCF-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione
CID 89348583
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
N'-[4-(4-methoxyphenoxy)butanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400933
methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102471158
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925830
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione (CID 13263263) is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)CC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is RLRPSGBCNOXRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-13-5-2-11(3-6-13)14(18)9-15(19)12-4-7-16-17(8-12)22-10-21-16/h2-8H,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione?
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 298.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 13263263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).