diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C24H27NO5 — CID 6435613

IUPACdiethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](/C=C/C(=O)C(c1ccccc1)c1ccccc1)CC.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H23NO.C4H4O4/c1-3-21(4-2)16-15-19(22)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18;5-3(6)1-2-4(7)8/h5-16,20H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-15+;2-1-
InChIKeyMYUKSIAXDWQGPM-QIFPAGTOSA-N
MW409.48 g/mol
LogP1.20
Rot. Bonds9

About diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435613) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namediethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435613
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namediethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+](/C=C/C(=O)C(c1ccccc1)c1ccccc1)CC.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C20H23NO.C4H4O4/c1-3-21(4-2)16-15-19(22)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18;5-3(6)1-2-4(7)8/h5-16,20H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-15+;2-1-
InChIKeyMYUKSIAXDWQGPM-QIFPAGTOSA-N
XLogP1.20
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6435613) is diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CC[NH+](/C=C/C(=O)C(c1ccccc1)c1ccccc1)CC.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is MYUKSIAXDWQGPM-QIFPAGTOSA-N. The full InChI is InChI=1S/C20H23NO.C4H4O4/c1-3-21(4-2)16-15-19(22)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18;5-3(6)1-2-4(7)8/h5-16,20H,3-4H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b16-15+;2-1-.
What are the key properties of diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 409.48 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(E)-3-oxo-4,4-diphenylbut-1-enyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).