3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid

C20H17NO5 — CID 90952398

IUPAC3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid
SMILESCc1ccc(C(=O)C(C(=O)O)c2nc3cc(C)ccc3oc2=O)c(C)c1
InChIInChI=1S/C20H17NO5/c1-10-4-6-13(12(3)8-10)18(22)16(19(23)24)17-20(25)26-15-7-5-11(2)9-14(15)21-17/h4-9,16H,1-3H3,(H,23,24)
InChIKeyVBXLJNZATZKVFA-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.16
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid

3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid (PubChem CID 90952398) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid
PubChem CID90952398
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid
SMILESCc1ccc(C(=O)C(C(=O)O)c2nc3cc(C)ccc3oc2=O)c(C)c1
InChIInChI=1S/C20H17NO5/c1-10-4-6-13(12(3)8-10)18(22)16(19(23)24)17-20(25)26-15-7-5-11(2)9-14(15)21-17/h4-9,16H,1-3H3,(H,23,24)
InChIKeyVBXLJNZATZKVFA-UHFFFAOYSA-N
XLogP3.16
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57017901
2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
CID 83841395
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 103430680
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
3-[2-(4-ethylphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 136882685
(8-methyl-3-oxophenoxazin-4-yl) hydrogen carbonate
CID 67934671
3-[(Z)-2-(2,4-dimethoxyphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135637190
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
4-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1098849

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid (CID 90952398) is 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid is Cc1ccc(C(=O)C(C(=O)O)c2nc3cc(C)ccc3oc2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid?
The InChIKey is VBXLJNZATZKVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-10-4-6-13(12(3)8-10)18(22)16(19(23)24)17-20(25)26-15-7-5-11(2)9-14(15)21-17/h4-9,16H,1-3H3,(H,23,24).
What are the key properties of 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid?
3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid has a molecular weight of 351.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 90952398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).