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

C18H15NO4 — CID 28862926

IUPAC2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C18H15NO4/c1-12-7-8-15-14(9-12)19(11-17(20)21)18(22)16(23-15)10-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)/b16-10+
InChIKeyUZRTYLCHJFCJNN-MHWRWJLKSA-N
MW309.32 g/mol
LogP2.85
Rot. Bonds3

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

2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 28862926) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID28862926
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C18H15NO4/c1-12-7-8-15-14(9-12)19(11-17(20)21)18(22)16(23-15)10-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)/b16-10+
InChIKeyUZRTYLCHJFCJNN-MHWRWJLKSA-N
XLogP2.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864098
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid
CID 28863742
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 28862926) is 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is Cc1ccc2c(c1)N(CC(=O)O)C(=O)/C(=C\c1ccccc1)O2.
What is the InChIKey of 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is UZRTYLCHJFCJNN-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12-7-8-15-14(9-12)19(11-17(20)21)18(22)16(23-15)10-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)/b16-10+.
What are the key properties of 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 309.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 28862926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).