diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate

C22H25NO5 — CID 135072806

IUPACdiethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-4-27-21(25)19(22(26)28-5-2)16(3)20(24)23(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3
InChIKeyIZXIWBMKANXIPN-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.73
Rot. Bonds8

About diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate

diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate (PubChem CID 135072806) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
PubChem CID135072806
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namediethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-4-27-21(25)19(22(26)28-5-2)16(3)20(24)23(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3
InChIKeyIZXIWBMKANXIPN-UHFFFAOYSA-N
XLogP3.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
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CID 142202479

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate (CID 135072806) is diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate?
The InChIKey is IZXIWBMKANXIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-27-21(25)19(22(26)28-5-2)16(3)20(24)23(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate?
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate has a molecular weight of 383.44 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate is sourced from PubChem (CID 135072806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).