[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

C20H19NO5 — CID 7849454

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19NO5/c1-14-4-2-3-5-15(14)6-9-20(23)26-13-19(22)21-16-7-8-17-18(12-16)25-11-10-24-17/h2-9,12H,10-11,13H2,1H3,(H,21,22)/b9-6+
InChIKeyUHOULQPCCUKVHX-RMKNXTFCSA-N
MW353.37 g/mol
LogP2.96
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7849454) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7849454
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19NO5/c1-14-4-2-3-5-15(14)6-9-20(23)26-13-19(22)21-16-7-8-17-18(12-16)25-11-10-24-17/h2-9,12H,10-11,13H2,1H3,(H,21,22)/b9-6+
InChIKeyUHOULQPCCUKVHX-RMKNXTFCSA-N
XLogP2.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate 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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673273
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794360
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 2415194

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7849454) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is UHOULQPCCUKVHX-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H19NO5/c1-14-4-2-3-5-15(14)6-9-20(23)26-13-19(22)21-16-7-8-17-18(12-16)25-11-10-24-17/h2-9,12H,10-11,13H2,1H3,(H,21,22)/b9-6+.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7849454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).