ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate

C24H27NO4 — CID 134974701

IUPACethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(C(=O)c1ccccc1)=C(\CC(=O)c1ccccc1)N(CC)CC
InChIInChI=1S/C24H27NO4/c1-4-25(5-2)20(17-21(26)18-13-9-7-10-14-18)22(24(28)29-6-3)23(27)19-15-11-8-12-16-19/h7-16H,4-6,17H2,1-3H3/b22-20+
InChIKeyLJINEYBMHMCUQT-LSDHQDQOSA-N
MW393.48 g/mol
LogP4.30
Rot. Bonds10

About ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate

ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate (PubChem CID 134974701) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate
PubChem CID134974701
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nameethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate
SMILESCCOC(=O)/C(C(=O)c1ccccc1)=C(\CC(=O)c1ccccc1)N(CC)CC
InChIInChI=1S/C24H27NO4/c1-4-25(5-2)20(17-21(26)18-13-9-7-10-14-18)22(24(28)29-6-3)23(27)19-15-11-8-12-16-19/h7-16H,4-6,17H2,1-3H3/b22-20+
InChIKeyLJINEYBMHMCUQT-LSDHQDQOSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
CID 6332799
CID 6332799
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper
CID 11814456
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
N,N-diethyl-4-oxo-4-phenylbutanamide
CID 10399096
diethyl oxalate;N-phenylaniline
CID 174415380
(E)-2-ethoxy-1,3,4-triphenylbut-2-ene-1,4-dione
CID 23651793
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate (CID 134974701) is ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate is CCOC(=O)/C(C(=O)c1ccccc1)=C(\CC(=O)c1ccccc1)N(CC)CC.
What is the InChIKey of ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate?
The InChIKey is LJINEYBMHMCUQT-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H27NO4/c1-4-25(5-2)20(17-21(26)18-13-9-7-10-14-18)22(24(28)29-6-3)23(27)19-15-11-8-12-16-19/h7-16H,4-6,17H2,1-3H3/b22-20+.
What are the key properties of ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate?
ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate is sourced from PubChem (CID 134974701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).