2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

C19H17NO6 — CID 150480058

IUPAC2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1cc(C=C2Oc3ccccc3N(CC(=O)O)C2=O)cc(C)c1O
InChIInChI=1S/C19H17NO6/c1-11-7-12(8-15(25-2)18(11)23)9-16-19(24)20(10-17(21)22)13-5-3-4-6-14(13)26-16/h3-9,23H,10H2,1-2H3,(H,21,22)
InChIKeyHTQBJEYEIVPNON-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.56
Rot. Bonds4

About 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid

2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 150480058) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
PubChem CID150480058
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1cc(C=C2Oc3ccccc3N(CC(=O)O)C2=O)cc(C)c1O
InChIInChI=1S/C19H17NO6/c1-11-7-12(8-15(25-2)18(11)23)9-16-19(24)20(10-17(21)22)13-5-3-4-6-14(13)26-16/h3-9,23H,10H2,1-2H3,(H,21,22)
InChIKeyHTQBJEYEIVPNON-UHFFFAOYSA-N
XLogP2.56
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5177746
methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 46250781
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 46374033
2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 6621646
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
CID 46373441
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid (CID 150480058) is 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is COc1cc(C=C2Oc3ccccc3N(CC(=O)O)C2=O)cc(C)c1O.
What is the InChIKey of 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is HTQBJEYEIVPNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-11-7-12(8-15(25-2)18(11)23)9-16-19(24)20(10-17(21)22)13-5-3-4-6-14(13)26-16/h3-9,23H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid?
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 150480058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).