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

C22H23NO4 — CID 162656096

IUPAC2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C22H23NO4/c1-22(2,3)17-11-8-15(9-12-17)7-10-16-5-4-6-18-21(16)27-20(26)14-23(18)13-19(24)25/h4-12H,13-14H2,1-3H3,(H,24,25)/b10-7+
InChIKeyIXEXSFVJBIGUSX-JXMROGBWSA-N
MW365.43 g/mol
LogP3.96
Rot. Bonds4

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

2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162656096) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162656096
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCC(C)(C)c1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C22H23NO4/c1-22(2,3)17-11-8-15(9-12-17)7-10-16-5-4-6-18-21(16)27-20(26)14-23(18)13-19(24)25/h4-12H,13-14H2,1-3H3,(H,24,25)/b10-7+
InChIKeyIXEXSFVJBIGUSX-JXMROGBWSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid
CID 197383
ethyl (6-tert-butyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3238362
2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162645015
2-[7-(4-Tert-butylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162647489
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-[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
Aldose reductase-IN-5
CID 162661130
2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162669033

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162656096) is 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is CC(C)(C)c1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1.
What is the InChIKey of 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is IXEXSFVJBIGUSX-JXMROGBWSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(2,3)17-11-8-15(9-12-17)7-10-16-5-4-6-18-21(16)27-20(26)14-23(18)13-19(24)25/h4-12H,13-14H2,1-3H3,(H,24,25)/b10-7+.
What are the key properties of 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 365.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162656096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).