2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid

C21H21NO4 — CID 28863382

IUPAC2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1ccc(C(C)C)cc1)O2
InChIInChI=1S/C21H21NO4/c1-13(2)16-7-5-15(6-8-16)11-19-21(25)22(12-20(23)24)17-10-14(3)4-9-18(17)26-19/h4-11,13H,12H2,1-3H3,(H,23,24)/b19-11+
InChIKeyLYQJGLOTFOBQHZ-YBFXNURJSA-N
MW351.40 g/mol
LogP3.97
Rot. Bonds4

About 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid

2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 28863382) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
PubChem CID28863382
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1ccc(C(C)C)cc1)O2
InChIInChI=1S/C21H21NO4/c1-13(2)16-7-5-15(6-8-16)11-19-21(25)22(12-20(23)24)17-10-14(3)4-9-18(17)26-19/h4-11,13H,12H2,1-3H3,(H,23,24)/b19-11+
InChIKeyLYQJGLOTFOBQHZ-YBFXNURJSA-N
XLogP3.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863470
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid
CID 28863742
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
2-[(2E)-7-amino-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28863251
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid (CID 28863382) is 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid is Cc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1ccc(C(C)C)cc1)O2.
What is the InChIKey of 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is LYQJGLOTFOBQHZ-YBFXNURJSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(2)16-7-5-15(6-8-16)11-19-21(25)22(12-20(23)24)17-10-14(3)4-9-18(17)26-19/h4-11,13H,12H2,1-3H3,(H,23,24)/b19-11+.
What are the key properties of 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid?
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 28863382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).