2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid

C17H15NO3 — CID 3033720

IUPAC2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid
SMILESCc1ccc(C2=Nc3cc(CC(=O)O)ccc3OC2)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-5-13(6-3-11)15-10-21-16-7-4-12(9-17(19)20)8-14(16)18-15/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyGWTJYNZTDUGYCE-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.14
Rot. Bonds3

About 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid

2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid (PubChem CID 3033720) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid
PubChem CID3033720
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid
SMILESCc1ccc(C2=Nc3cc(CC(=O)O)ccc3OC2)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-5-13(6-3-11)15-10-21-16-7-4-12(9-17(19)20)8-14(16)18-15/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyGWTJYNZTDUGYCE-UHFFFAOYSA-N
XLogP3.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-6-methyl-3-(2-oxo-2-phenylethylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135403477
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzoxazin-2-one
CID 135420902
(3E)-6-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135543153
3-(4-methoxyphenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489664
2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 155528926
6-Methyl-3-phenyl-2H-1,4-benzoxazin-2-one
CID 374657
2H-1,4-Benzoxazin-2-one, 3-phenyl-
CID 10751558
Methyl 2-oxo-3-phenyl-2H-1,4-benzoxazine-6-acetate
CID 54225
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-chlorophenyl)-2-oxo-, methyl ester
CID 54226
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-fluorophenyl)-2-oxo-, methyl ester
CID 54227
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methylphenyl)-2-oxo-, methyl ester
CID 54228
2H-1,4-Benzoxazine-6-acetic acid, 3-(4-methoxyphenyl)-2-oxo-, methyl ester
CID 54229

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid?
The IUPAC name of 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid (CID 3033720) is 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid is Cc1ccc(C2=Nc3cc(CC(=O)O)ccc3OC2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid?
The InChIKey is GWTJYNZTDUGYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-2-5-13(6-3-11)15-10-21-16-7-4-12(9-17(19)20)8-14(16)18-15/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid?
2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-2H-1,4-benzoxazin-6-yl]acetic acid is sourced from PubChem (CID 3033720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).