ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate

C21H22O6 — CID 19363981

IUPACethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(c1ccc2c(c1)OCO2)C(C=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H22O6/c1-4-25-21(23)20(15-6-8-18-19(10-15)27-12-26-18)16(11-22)14-5-7-17(24-3)13(2)9-14/h5-11,16,20H,4,12H2,1-3H3
InChIKeyYSDFKHHYTFTMMO-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.36
Rot. Bonds7

About ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate

ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate (PubChem CID 19363981) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate
PubChem CID19363981
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(c1ccc2c(c1)OCO2)C(C=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H22O6/c1-4-25-21(23)20(15-6-8-18-19(10-15)27-12-26-18)16(11-22)14-5-7-17(24-3)13(2)9-14/h5-11,16,20H,4,12H2,1-3H3
InChIKeyYSDFKHHYTFTMMO-UHFFFAOYSA-N
XLogP3.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-4-oxobutanoate
CID 19363908
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
2-(1,3-benzodioxol-5-yl)-4-(4-methoxy-3-methylphenyl)-4-oxobutanenitrile
CID 10336303
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
ethyl acetate;1-methoxy-2,4-dimethylbenzene
CID 174810221
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate (CID 19363981) is ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate is CCOC(=O)C(c1ccc2c(c1)OCO2)C(C=O)c1ccc(OC)c(C)c1.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
The InChIKey is YSDFKHHYTFTMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-4-25-21(23)20(15-6-8-18-19(10-15)27-12-26-18)16(11-22)14-5-7-17(24-3)13(2)9-14/h5-11,16,20H,4,12H2,1-3H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate?
ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate has a molecular weight of 370.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)-3-(4-methoxy-3-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 19363981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).