[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C20H19NO6 — CID 7850824

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO6/c1-2-24-16-6-4-3-5-14(16)7-10-20(23)25-12-19(22)21-15-8-9-17-18(11-15)27-13-26-17/h3-11H,2,12-13H2,1H3,(H,21,22)/b10-7+
InChIKeyGJPDPDIVWWWGHL-JXMROGBWSA-N
MW369.37 g/mol
LogP3.01
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850824) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID7850824
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO6/c1-2-24-16-6-4-3-5-14(16)7-10-20(23)25-12-19(22)21-15-8-9-17-18(11-15)27-13-26-17/h3-11H,2,12-13H2,1H3,(H,21,22)/b10-7+
InChIKeyGJPDPDIVWWWGHL-JXMROGBWSA-N
XLogP3.01
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 29460675
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850813
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8925714
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524388
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850824) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is GJPDPDIVWWWGHL-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19NO6/c1-2-24-16-6-4-3-5-14(16)7-10-20(23)25-12-19(22)21-15-8-9-17-18(11-15)27-13-26-17/h3-11H,2,12-13H2,1H3,(H,21,22)/b10-7+.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 369.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).