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

C19H17NO6 — CID 2541655

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO6/c1-23-15-5-3-2-4-13(15)6-9-19(22)24-11-18(21)20-14-7-8-16-17(10-14)26-12-25-16/h2-10H,11-12H2,1H3,(H,20,21)/b9-6+
InChIKeyLZOYRGUVOJYXGJ-RMKNXTFCSA-N
MW355.35 g/mol
LogP2.62
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 2541655) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID2541655
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO6/c1-23-15-5-3-2-4-13(15)6-9-19(22)24-11-18(21)20-14-7-8-16-17(10-14)26-12-25-16/h2-10H,11-12H2,1H3,(H,20,21)/b9-6+
InChIKeyLZOYRGUVOJYXGJ-RMKNXTFCSA-N
XLogP2.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.62
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-ethoxyphenyl)prop-2-enoate
CID 7850824
[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
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289124
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 8925714
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 16596126
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethoxyphenoxy)acetamide
CID 112978494

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 2541655) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/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-methoxyphenyl)prop-2-enoate?
The InChIKey is LZOYRGUVOJYXGJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17NO6/c1-23-15-5-3-2-4-13(15)6-9-19(22)24-11-18(21)20-14-7-8-16-17(10-14)26-12-25-16/h2-10H,11-12H2,1H3,(H,20,21)/b9-6+.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 355.35 g/mol, XLogP of 2.62, 6 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-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2541655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).