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

C19H17NO5 — CID 7850127

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-13-4-2-3-5-14(13)6-9-19(22)23-11-18(21)20-15-7-8-16-17(10-15)25-12-24-16/h2-10H,11-12H2,1H3,(H,20,21)/b9-6+
InChIKeyXWZSVLWUQMOBPK-RMKNXTFCSA-N
MW339.35 g/mol
LogP2.92
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7850127) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7850127
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO5/c1-13-4-2-3-5-14(13)6-9-19(22)23-11-18(21)20-15-7-8-16-17(10-15)25-12-24-16/h2-10H,11-12H2,1H3,(H,20,21)/b9-6+
InChIKeyXWZSVLWUQMOBPK-RMKNXTFCSA-N
XLogP2.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454
[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-ethoxyphenyl)prop-2-enoate
CID 7850824
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
[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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794360
[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-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7850127) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/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-methylphenyl)prop-2-enoate?
The InChIKey is XWZSVLWUQMOBPK-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H17NO5/c1-13-4-2-3-5-14(13)6-9-19(22)23-11-18(21)20-15-7-8-16-17(10-15)25-12-24-16/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-methylphenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 339.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7850127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).