2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

C19H17NO6 — CID 162658266

IUPAC2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1cc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)ccc1O
InChIInChI=1S/C19H17NO6/c1-25-16-9-12(6-8-15(16)21)5-7-13-3-2-4-14-19(13)26-18(24)11-20(14)10-17(22)23/h2-9,21H,10-11H2,1H3,(H,22,23)/b7-5+
InChIKeyFUMLPQLWUARUQQ-FNORWQNLSA-N
MW355.35 g/mol
LogP2.38
Rot. Bonds5

About 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162658266) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162658266
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1cc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)ccc1O
InChIInChI=1S/C19H17NO6/c1-25-16-9-12(6-8-15(16)21)5-7-13-3-2-4-14-19(13)26-18(24)11-20(14)10-17(22)23/h2-9,21H,10-11H2,1H3,(H,22,23)/b7-5+
InChIKeyFUMLPQLWUARUQQ-FNORWQNLSA-N
XLogP2.38
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 156025594
2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162645015
2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162656096
2-[8-[(E)-2-(4-methylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162657085
2-[7-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162657526
2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162659846
2-[8-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162660021
Aldose reductase-IN-5
CID 162661130
2-[7-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162665675
2-[7-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162669101
2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162675375
2-Methoxy-6-Methyl-4-(4-Methyl-3,4-Dihydro-2h-1,4-Benzoxazin-7-Yl)phenol
CID 117072123

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162658266) is 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is COc1cc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)ccc1O.
What is the InChIKey of 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is FUMLPQLWUARUQQ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H17NO6/c1-25-16-9-12(6-8-15(16)21)5-7-13-3-2-4-14-19(13)26-18(24)11-20(14)10-17(22)23/h2-9,21H,10-11H2,1H3,(H,22,23)/b7-5+.
What are the key properties of 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162658266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).