ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate

C20H19NO4 — CID 102035584

IUPACethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-2-25-19(23)14-13-18(22)21(15-16-9-5-3-6-10-16)20(24)17-11-7-4-8-12-17/h3-14H,2,15H2,1H3/b14-13+
InChIKeyUAZOWMQEJNYCKJ-BUHFOSPRSA-N
MW337.38 g/mol
LogP2.97
Rot. Bonds6

About ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate

ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate (PubChem CID 102035584) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
PubChem CID102035584
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-2-25-19(23)14-13-18(22)21(15-16-9-5-3-6-10-16)20(24)17-11-7-4-8-12-17/h3-14H,2,15H2,1H3/b14-13+
InChIKeyUAZOWMQEJNYCKJ-BUHFOSPRSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate (CID 102035584) is ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate?
The InChIKey is UAZOWMQEJNYCKJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-25-19(23)14-13-18(22)21(15-16-9-5-3-6-10-16)20(24)17-11-7-4-8-12-17/h3-14H,2,15H2,1H3/b14-13+.
What are the key properties of ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate?
ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 102035584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).