3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid

C22H23NO5 — CID 28863742

IUPAC3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(/C=C2/Oc3ccc(C)cc3N(CC(C)(C)C(=O)O)C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-14-5-10-18-17(11-14)23(13-22(2,3)21(25)26)20(24)19(28-18)12-15-6-8-16(27-4)9-7-15/h5-12H,13H2,1-4H3,(H,25,26)/b19-12+
InChIKeyYGCHFIPNWNRUTJ-XDHOZWIPSA-N
MW381.43 g/mol
LogP3.88
Rot. Bonds5

About 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid

3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 28863742) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid
PubChem CID28863742
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(/C=C2/Oc3ccc(C)cc3N(CC(C)(C)C(=O)O)C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-14-5-10-18-17(11-14)23(13-22(2,3)21(25)26)20(24)19(28-18)12-15-6-8-16(27-4)9-7-15/h5-12H,13H2,1-4H3,(H,25,26)/b19-12+
InChIKeyYGCHFIPNWNRUTJ-XDHOZWIPSA-N
XLogP3.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
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
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863667
2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 6621646
(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
2-[(2E)-6-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-4-yl]acetic acid
CID 28862225
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 5146102

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid (CID 28863742) is 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid is COc1ccc(/C=C2/Oc3ccc(C)cc3N(CC(C)(C)C(=O)O)C2=O)cc1.
What is the InChIKey of 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is YGCHFIPNWNRUTJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14-5-10-18-17(11-14)23(13-22(2,3)21(25)26)20(24)19(28-18)12-15-6-8-16(27-4)9-7-15/h5-12H,13H2,1-4H3,(H,25,26)/b19-12+.
What are the key properties of 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid?
3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-methoxyphenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 28863742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).