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

C18H15NO5 — CID 162661130

IUPAC2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(O)cc3)cccc21
InChIInChI=1S/C18H15NO5/c20-14-8-5-12(6-9-14)4-7-13-2-1-3-15-18(13)24-17(23)11-19(15)10-16(21)22/h1-9,20H,10-11H2,(H,21,22)/b7-4+
InChIKeyVYIPBSOCLBYEIE-QPJJXVBHSA-N
MW325.32 g/mol
LogP2.37
Rot. Bonds4

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

2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162661130) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162661130
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(O)cc3)cccc21
InChIInChI=1S/C18H15NO5/c20-14-8-5-12(6-9-14)4-7-13-2-1-3-15-18(13)24-17(23)11-19(15)10-16(21)22/h1-9,20H,10-11H2,(H,21,22)/b7-4+
InChIKeyVYIPBSOCLBYEIE-QPJJXVBHSA-N
XLogP2.37
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 535625
(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 3239077
2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162645015
2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162647522
2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162650713
2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162652059
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-[8-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162658266
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
2-[7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162665178

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162661130) is 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc(O)cc3)cccc21.
What is the InChIKey of 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is VYIPBSOCLBYEIE-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H15NO5/c20-14-8-5-12(6-9-14)4-7-13-2-1-3-15-18(13)24-17(23)11-19(15)10-16(21)22/h1-9,20H,10-11H2,(H,21,22)/b7-4+.
What are the key properties of 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 325.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162661130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).