diethyl 2-[(4-acetylanilino)methylidene]propanedioate

C16H19NO5 — CID 3723440

IUPACdiethyl 2-[(4-acetylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C16H19NO5/c1-4-21-15(19)14(16(20)22-5-2)10-17-13-8-6-12(7-9-13)11(3)18/h6-10,17H,4-5H2,1-3H3
InChIKeySOOYTNLPEXVIOE-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.31
Rot. Bonds7

About diethyl 2-[(4-acetylanilino)methylidene]propanedioate

diethyl 2-[(4-acetylanilino)methylidene]propanedioate (PubChem CID 3723440) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is diethyl 2-[(4-acetylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-acetylanilino)methylidene]propanedioate
PubChem CID3723440
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namediethyl 2-[(4-acetylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(C(C)=O)cc1)C(=O)OCC
InChIInChI=1S/C16H19NO5/c1-4-21-15(19)14(16(20)22-5-2)10-17-13-8-6-12(7-9-13)11(3)18/h6-10,17H,4-5H2,1-3H3
InChIKeySOOYTNLPEXVIOE-UHFFFAOYSA-N
XLogP2.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-acetylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(4-acetylanilino)methylidene]propanedioate (CID 3723440) is diethyl 2-[(4-acetylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(4-acetylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(4-acetylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(C(C)=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-acetylanilino)methylidene]propanedioate?
The InChIKey is SOOYTNLPEXVIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-21-15(19)14(16(20)22-5-2)10-17-13-8-6-12(7-9-13)11(3)18/h6-10,17H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(4-acetylanilino)methylidene]propanedioate?
diethyl 2-[(4-acetylanilino)methylidene]propanedioate has a molecular weight of 305.33 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-acetylanilino)methylidene]propanedioate is sourced from PubChem (CID 3723440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).