[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C21H20N2O6 — CID 7284695

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O6/c1-14(24)22-17(11-15-5-3-2-4-6-15)21(26)29-13-20(25)23-16-7-8-18-19(12-16)28-10-9-27-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,24)(H,23,25)/b17-11-
InChIKeyOPAJXJRYBREHBQ-BOPFTXTBSA-N
MW396.40 g/mol
LogP2.12
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7284695) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7284695
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O6/c1-14(24)22-17(11-15-5-3-2-4-6-15)21(26)29-13-20(25)23-16-7-8-18-19(12-16)28-10-9-27-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,24)(H,23,25)/b17-11-
InChIKeyOPAJXJRYBREHBQ-BOPFTXTBSA-N
XLogP2.12
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] (Z)-2-acetamido-3-phenylprop-2-enoate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191501
butyl 4-[[2-[(Z)-2-acetamido-3-phenylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 18225441
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610224
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673273
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610338
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555043
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 98572561

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7284695) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is OPAJXJRYBREHBQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-14(24)22-17(11-15-5-3-2-4-6-15)21(26)29-13-20(25)23-16-7-8-18-19(12-16)28-10-9-27-18/h2-8,11-12H,9-10,13H2,1H3,(H,22,24)(H,23,25)/b17-11-.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 396.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7284695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).