6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C19H19NO5 — CID 159646536

IUPAC6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCOc1cc(C)ccc1CN1C(=O)COc2ccc(C(=O)CO)cc21
InChIInChI=1S/C19H19NO5/c1-12-3-4-14(18(7-12)24-2)9-20-15-8-13(16(22)10-21)5-6-17(15)25-11-19(20)23/h3-8,21H,9-11H2,1-2H3
InChIKeyYDCNUXUJLLHKEH-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.10
Rot. Bonds5

About 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one

6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 159646536) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID159646536
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCOc1cc(C)ccc1CN1C(=O)COc2ccc(C(=O)CO)cc21
InChIInChI=1S/C19H19NO5/c1-12-3-4-14(18(7-12)24-2)9-20-15-8-13(16(22)10-21)5-6-17(15)25-11-19(20)23/h3-8,21H,9-11H2,1-2H3
InChIKeyYDCNUXUJLLHKEH-UHFFFAOYSA-N
XLogP2.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,4-dimethoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645596
N-ethyl-4-[6-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846777
4-(cyclobutylmethyl)-6-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 159426283
N-cyclohexyl-2-[6-[2-(2-methoxy-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035563
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
4-[(2-fluoro-4-methoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646017
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]-6-propanoyl-1,4-benzoxazin-3-one
CID 148825932
4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 42846928
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
6-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 30850281
N-ethyl-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46155140

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 159646536) is 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one is COc1cc(C)ccc1CN1C(=O)COc2ccc(C(=O)CO)cc21.
What is the InChIKey of 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is YDCNUXUJLLHKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-3-4-14(18(7-12)24-2)9-20-15-8-13(16(22)10-21)5-6-17(15)25-11-19(20)23/h3-8,21H,9-11H2,1-2H3.
What are the key properties of 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 341.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyacetyl)-4-[(2-methoxy-4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 159646536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).