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

C29H28ClNO6 — CID 135063989

IUPACdiethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C29H28ClNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)21-15-9-6-10-16-21)23(22-17-11-12-18-24(22)30)19-25(32)20-13-7-5-8-14-20/h5-18,23H,3-4,19H2,1-2H3,(H,31,33)
InChIKeyVMTVNSXVDLBUPK-UHFFFAOYSA-N
MW522.00 g/mol
LogP4.99
Rot. Bonds11

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

diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 135063989) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID135063989
Molecular FormulaC29H28ClNO6
Molecular Weight522.00 g/mol
Exact Mass521.16
IUPAC Namediethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C29H28ClNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)21-15-9-6-10-16-21)23(22-17-11-12-18-24(22)30)19-25(32)20-13-7-5-8-14-20/h5-18,23H,3-4,19H2,1-2H3,(H,31,33)
InChIKeyVMTVNSXVDLBUPK-UHFFFAOYSA-N
XLogP4.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 54.99
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

N-[4-(2-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydrochromen-3-yl]benzamide
CID 53324082
N-[4-(2-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-chromen-3-yl]benzamide
CID 53326658
Diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 46845580
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate
CID 46845581
diethyl (3R,4S)-1,4-dibenzoyl-3-(3-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515487
diethyl (3R,4S)-1,4-dibenzoyl-3-(2-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515488
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-(4-bromophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063987
Diethyl 2-benzamido-2-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063988
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-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 135063989) is diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is CCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is VMTVNSXVDLBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-3-36-27(34)29(28(35)37-4-2,31-26(33)21-15-9-6-10-16-21)23(22-17-11-12-18-24(22)30)19-25(32)20-13-7-5-8-14-20/h5-18,23H,3-4,19H2,1-2H3,(H,31,33).
What are the key properties of diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 522.00 g/mol, XLogP of 4.99, 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-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 135063989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).