2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione

C18H14O5 — CID 89348583

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione
SMILESCOc1ccc(C(=O)CC(=C=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H14O5/c1-21-15-5-2-12(3-6-15)16(20)8-14(10-19)13-4-7-17-18(9-13)23-11-22-17/h2-7,9H,8,11H2,1H3
InChIKeyOKZGZDPFGBXQIK-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.91
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione (PubChem CID 89348583) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione
PubChem CID89348583
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione
SMILESCOc1ccc(C(=O)CC(=C=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H14O5/c1-21-15-5-2-12(3-6-15)16(20)8-14(10-19)13-4-7-17-18(9-13)23-11-22-17/h2-7,9H,8,11H2,1H3
InChIKeyOKZGZDPFGBXQIK-UHFFFAOYSA-N
XLogP2.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
(3R)-3-anilino-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 27013788
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)-4-methylpentane-1,3-dione
CID 63319607
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 55552023
[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
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione (CID 89348583) is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione is COc1ccc(C(=O)CC(=C=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione?
The InChIKey is OKZGZDPFGBXQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-21-15-5-2-12(3-6-15)16(20)8-14(10-19)13-4-7-17-18(9-13)23-11-22-17/h2-7,9H,8,11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione?
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione has a molecular weight of 310.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-1-ene-1,4-dione is sourced from PubChem (CID 89348583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).