ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate

C19H16O5 — CID 90707946

IUPACethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H16O5/c1-2-22-19(21)14-6-3-13(4-7-14)5-9-16(20)15-8-10-17-18(11-15)24-12-23-17/h3-11H,2,12H2,1H3
InChIKeySUOAYAWWVQGLRE-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate

ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 90707946) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID90707946
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H16O5/c1-2-22-19(21)14-6-3-13(4-7-14)5-9-16(20)15-8-10-17-18(11-15)24-12-23-17/h3-11H,2,12H2,1H3
InChIKeySUOAYAWWVQGLRE-UHFFFAOYSA-N
XLogP3.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide
CID 27113250
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate (CID 90707946) is ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate is CCOC(=O)c1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is SUOAYAWWVQGLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-22-19(21)14-6-3-13(4-7-14)5-9-16(20)15-8-10-17-18(11-15)24-12-23-17/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate?
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 324.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 90707946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).