ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate

C18H23NO5 — CID 135074179

IUPACethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(=O)c1ccccc1)C(C)C(=O)OCC
InChIInChI=1S/C18H23NO5/c1-4-23-16(20)12-9-13-19(14(3)18(22)24-5-2)17(21)15-10-7-6-8-11-15/h6-12,14H,4-5,13H2,1-3H3/b12-9+
InChIKeyLPXNGHMCULLOMH-FMIVXFBMSA-N
MW333.38 g/mol
LogP2.20
Rot. Bonds8

About ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate

ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate (PubChem CID 135074179) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
PubChem CID135074179
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C(=O)c1ccccc1)C(C)C(=O)OCC
InChIInChI=1S/C18H23NO5/c1-4-23-16(20)12-9-13-19(14(3)18(22)24-5-2)17(21)15-10-7-6-8-11-15/h6-12,14H,4-5,13H2,1-3H3/b12-9+
InChIKeyLPXNGHMCULLOMH-FMIVXFBMSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.20
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

ethyl (E)-4-[(3-methoxy-3-oxopropanoyl)-[(1R)-1-phenylethyl]amino]but-2-enoate
CID 100924082
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl (E)-5-hydroxy-6-oxo-6-phenylhex-2-enoate
CID 11644472
ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate
CID 100945168
ethyl (Z)-4-[benzoyl(benzyl)amino]-4-oxobut-2-enoate
CID 134832400
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (E)-4-[benzenesulfonyl(3-oxopropyl)amino]but-2-enoate
CID 11782329
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
CID 80549353

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate (CID 135074179) is ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate is CCOC(=O)/C=C/CN(C(=O)c1ccccc1)C(C)C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate?
The InChIKey is LPXNGHMCULLOMH-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-23-16(20)12-9-13-19(14(3)18(22)24-5-2)17(21)15-10-7-6-8-11-15/h6-12,14H,4-5,13H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate?
ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate has a molecular weight of 333.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[benzoyl-(1-ethoxy-1-oxopropan-2-yl)amino]but-2-enoate is sourced from PubChem (CID 135074179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).