diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate

C29H28BrNO6 — CID 135063987

IUPACdiethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C29H28BrNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)22-13-9-6-10-14-22)24(20-15-17-23(30)18-16-20)19-25(32)21-11-7-5-8-12-21/h5-18,24H,3-4,19H2,1-2H3,(H,31,33)
InChIKeyNXZHXNVLJBVNGO-UHFFFAOYSA-N
MW566.45 g/mol
LogP5.10
Rot. Bonds11

About diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate

diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 135063987) has the molecular formula C29H28BrNO6 and a molecular weight of 566.45 g/mol. Its IUPAC name is diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID135063987
Molecular FormulaC29H28BrNO6
Molecular Weight566.45 g/mol
Exact Mass565.11
IUPAC Namediethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C29H28BrNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)22-13-9-6-10-14-22)24(20-15-17-23(30)18-16-20)19-25(32)21-11-7-5-8-12-21/h5-18,24H,3-4,19H2,1-2H3,(H,31,33)
InChIKeyNXZHXNVLJBVNGO-UHFFFAOYSA-N
XLogP5.10
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.45
LogP ≤ 55.10
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

2-Benzoylamino-2-methyl-propionic acid 2-(4-bromo-phenyl)-2-oxo-ethyl ester
CID 570930
Diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 46845580
methyl (2R,3S)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate
CID 101185729
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-bromophenyl)azetidine-2,2-dicarboxylate
CID 101515486
methyl (1S,2R,6S)-1-benzamido-6-(2-bromophenyl)-2-(3,3-dibromoprop-2-enyl)cyclohex-3-ene-1-carboxylate
CID 101952681
methyl (2R,3R)-2-benzamido-3-(2-bromophenyl)-2-methylpent-4-enoate
CID 134918534
Diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate
CID 134943134
Diethyl 2-benzamido-2-[2-[hydroxy(phenyl)-lambda3-iodanyl]-3-oxo-1,3-diphenylpropyl]propanedioate
CID 134943137
Diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063985
Diethyl 2-benzamido-2-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063988
Diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063989
Diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedioate
CID 135064884

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 135063987) is diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate is CCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is NXZHXNVLJBVNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)22-13-9-6-10-14-22)24(20-15-17-23(30)18-16-20)19-25(32)21-11-7-5-8-12-21/h5-18,24H,3-4,19H2,1-2H3,(H,31,33).
What are the key properties of diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate?
diethyl 2-benzamido-2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 566.45 g/mol, XLogP of 5.10, 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-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 135063987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).