2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid

C16H13NO4 — CID 162647829

IUPAC2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(-c3ccccc3)cccc21
InChIInChI=1S/C16H13NO4/c18-14(19)9-17-10-15(20)21-16-12(7-4-8-13(16)17)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19)
InChIKeyNUFYJZZOCLGHEA-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.16
Rot. Bonds3

About 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid

2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 162647829) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid
PubChem CID162647829
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(-c3ccccc3)cccc21
InChIInChI=1S/C16H13NO4/c18-14(19)9-17-10-15(20)21-16-12(7-4-8-13(16)17)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19)
InChIKeyNUFYJZZOCLGHEA-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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
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-(2-Oxo-7-phenyl-1,3-benzoxazol-3-yl)acetic acid
CID 162644768
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid (CID 162647829) is 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid is O=C(O)CN1CC(=O)Oc2c(-c3ccccc3)cccc21.
What is the InChIKey of 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is NUFYJZZOCLGHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-14(19)9-17-10-15(20)21-16-12(7-4-8-13(16)17)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,19).
What are the key properties of 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid?
2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 283.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 162647829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).