ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate

C19H23NO5 — CID 102174434

IUPACethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C/C=C/C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C19H23NO5/c1-3-24-17(21)12-8-14-20(15-9-13-18(22)25-4-2)19(23)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3/b12-8+,13-9+
InChIKeyNVVVBIIZNKMLEF-QHKWOANTSA-N
MW345.40 g/mol
LogP2.37
Rot. Bonds9

About ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate

ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate (PubChem CID 102174434) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate
PubChem CID102174434
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nameethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C/C=C/C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C19H23NO5/c1-3-24-17(21)12-8-14-20(15-9-13-18(22)25-4-2)19(23)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3/b12-8+,13-9+
InChIKeyNVVVBIIZNKMLEF-QHKWOANTSA-N
XLogP2.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholin-4-yl]-(4-methylphenyl)methanone
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4-[3-Carbamoyl-5-(2-ethoxycarbonyl-vinyl)-benzyl]-piperazine-1-carboxylic acid ethyl ester
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CID 139800

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate (CID 102174434) is ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate is CCOC(=O)/C=C/CN(C/C=C/C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
The InChIKey is NVVVBIIZNKMLEF-QHKWOANTSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-24-17(21)12-8-14-20(15-9-13-18(22)25-4-2)19(23)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3/b12-8+,13-9+.
What are the key properties of ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate?
ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[benzoyl-[(E)-4-ethoxy-4-oxobut-2-enyl]amino]but-2-enoate is sourced from PubChem (CID 102174434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).