ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate

C19H19NO4 — CID 22437369

IUPACethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C19H19NO4/c1-3-24-19(23)16(17(21)15-12-8-7-9-13(15)2)20-18(22)14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3,(H,20,22)
InChIKeyVAHPMMUMHIDGDO-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate

ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate (PubChem CID 22437369) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate
PubChem CID22437369
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C19H19NO4/c1-3-24-19(23)16(17(21)15-12-8-7-9-13(15)2)20-18(22)14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3,(H,20,22)
InChIKeyVAHPMMUMHIDGDO-UHFFFAOYSA-N
XLogP2.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate (CID 22437369) is ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate is CCOC(=O)C(NC(=O)c1ccccc1)C(=O)c1ccccc1C.
What is the InChIKey of ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate?
The InChIKey is VAHPMMUMHIDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(23)16(17(21)15-12-8-7-9-13(15)2)20-18(22)14-10-5-4-6-11-14/h4-12,16H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate?
ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate has a molecular weight of 325.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3-(2-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 22437369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).