ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate

C18H19NO4 — CID 2225585

IUPACethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
InChIInChI=1S/C18H19NO4/c1-4-22-18(21)16(15-10-12(2)23-13(3)11-15)19-17(20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,19,20)
InChIKeyXKGLHMIHUYUAGH-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate

ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate (PubChem CID 2225585) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate
PubChem CID2225585
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
InChIInChI=1S/C18H19NO4/c1-4-22-18(21)16(15-10-12(2)23-13(3)11-15)19-17(20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,19,20)
InChIKeyXKGLHMIHUYUAGH-UHFFFAOYSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
The IUPAC name of ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate (CID 2225585) is ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
The canonical SMILES for ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate is CCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1.
What is the InChIKey of ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
The InChIKey is XKGLHMIHUYUAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-22-18(21)16(15-10-12(2)23-13(3)11-15)19-17(20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate has a molecular weight of 313.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate is sourced from PubChem (CID 2225585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).