diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate

C29H29NO6 — CID 134943134

IUPACdiethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO6/c1-3-35-27(33)29(28(34)36-4-2,30-26(32)23-18-12-7-13-19-23)24(21-14-8-5-9-15-21)20-25(31)22-16-10-6-11-17-22/h5-19,24H,3-4,20H2,1-2H3,(H,30,32)
InChIKeyLYGHHBPKEWKWMU-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.34
Rot. Bonds11

About diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate

diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate (PubChem CID 134943134) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate
PubChem CID134943134
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Namediethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO6/c1-3-35-27(33)29(28(34)36-4-2,30-26(32)23-18-12-7-13-19-23)24(21-14-8-5-9-15-21)20-25(31)22-16-10-6-11-17-22/h5-19,24H,3-4,20H2,1-2H3,(H,30,32)
InChIKeyLYGHHBPKEWKWMU-UHFFFAOYSA-N
XLogP4.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-benzamido-2-phenylcyclopropane-1-carboxylate
CID 13045392
Diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate
CID 11025235
Diethyl 2-(butanoylamino)-2-(1-oxo-1-phenylpropan-2-yl)propanedioate
CID 11090151
(2-Benzamido-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 25162567
2-Benzamido-2-benzyl-3-hydroxypropanoic acid
CID 2733903
Ethyl 2-benzamido-3-oxo-3-phenylpropanoate
CID 287076
methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate
CID 11046368
Ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate
CID 22437369
Ethyl 2-benzamido-2,5-diphenylpentanoate
CID 58591913
2-Acetylamino-2-(2-biphenyl-4-yl-2-oxo-ethyl)-malonic acid diethyl ester
CID 69428762
methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate
CID 100965048
ethyl (2S)-2-benzamido-2-benzyl-3-hydroxypropanoate
CID 153901882

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
The IUPAC name of diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate (CID 134943134) is diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
The canonical SMILES for diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate is CCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
The InChIKey is LYGHHBPKEWKWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-3-35-27(33)29(28(34)36-4-2,30-26(32)23-18-12-7-13-19-23)24(21-14-8-5-9-15-21)20-25(31)22-16-10-6-11-17-22/h5-19,24H,3-4,20H2,1-2H3,(H,30,32).
What are the key properties of diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate?
diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate has a molecular weight of 487.55 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate is sourced from PubChem (CID 134943134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).