ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C21H22N2O6 — CID 91938286

IUPACethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(NC(=O)COc3cccc(C)c3)ccc2NC1=O
InChIInChI=1S/C21H22N2O6/c1-4-27-20(26)21(3)19(25)23-16-9-8-14(11-17(16)29-21)22-18(24)12-28-15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyGFUHITQMHGAONW-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 91938286) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID91938286
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(NC(=O)COc3cccc(C)c3)ccc2NC1=O
InChIInChI=1S/C21H22N2O6/c1-4-27-20(26)21(3)19(25)23-16-9-8-14(11-17(16)29-21)22-18(24)12-28-15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyGFUHITQMHGAONW-UHFFFAOYSA-N
XLogP2.67
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 91938286) is ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2cc(NC(=O)COc3cccc(C)c3)ccc2NC1=O.
What is the InChIKey of ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is GFUHITQMHGAONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-27-20(26)21(3)19(25)23-16-9-8-14(11-17(16)29-21)22-18(24)12-28-15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 91938286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).