ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate

C19H17NO5 — CID 692729

IUPACethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17NO5/c1-2-23-19(22)14-4-3-5-15(11-14)20-18(21)9-7-13-6-8-16-17(10-13)25-12-24-16/h3-11H,2,12H2,1H3,(H,20,21)/b9-7+
InChIKeyMMEARNYBYHDVGN-VQHVLOKHSA-N
MW339.35 g/mol
LogP3.24
Rot. Bonds5

About ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate (PubChem CID 692729) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
PubChem CID692729
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Nameethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17NO5/c1-2-23-19(22)14-4-3-5-15(11-14)20-18(21)9-7-13-6-8-16-17(10-13)25-12-24-16/h3-11H,2,12H2,1H3,(H,20,21)/b9-7+
InChIKeyMMEARNYBYHDVGN-VQHVLOKHSA-N
XLogP3.24
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 ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate (CID 692729) is ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is MMEARNYBYHDVGN-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-23-19(22)14-4-3-5-15(11-14)20-18(21)9-7-13-6-8-16-17(10-13)25-12-24-16/h3-11H,2,12H2,1H3,(H,20,21)/b9-7+.
What are the key properties of ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 692729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).