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

C17H17NO4 — CID 759162

IUPACmethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
InChIInChI=1S/C17H17NO4/c1-11-9-14(10-12(2)22-11)15(17(20)21-3)18-16(19)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,18,19)
InChIKeyBMBAPKXUYPFBTO-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.68
Rot. Bonds3

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

methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate (PubChem CID 759162) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate
PubChem CID759162
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1
InChIInChI=1S/C17H17NO4/c1-11-9-14(10-12(2)22-11)15(17(20)21-3)18-16(19)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,18,19)
InChIKeyBMBAPKXUYPFBTO-UHFFFAOYSA-N
XLogP2.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.68
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 methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
The IUPAC name of methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate (CID 759162) is methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate.
What is the SMILES notation for methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
The canonical SMILES for methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate is COC(=O)C(NC(=O)c1ccccc1)=C1C=C(C)OC(C)=C1.
What is the InChIKey of methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
The InChIKey is BMBAPKXUYPFBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-9-14(10-12(2)22-11)15(17(20)21-3)18-16(19)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,18,19).
What are the key properties of methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate?
methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate has a molecular weight of 299.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-2-(2,6-dimethylpyran-4-ylidene)acetate is sourced from PubChem (CID 759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).