2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide

C24H28N2O6 — CID 46154934

IUPAC2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)N1C(=O)COc2ccc(C(=O)COc3ccc(C)c(C)c3)cc21
InChIInChI=1S/C24H28N2O6/c1-15-5-7-19(11-16(15)2)31-13-21(27)18-6-8-22-20(12-18)26(23(28)14-32-22)17(3)24(29)25-9-10-30-4/h5-8,11-12,17H,9-10,13-14H2,1-4H3,(H,25,29)
InChIKeyHRZANQVKHGHNTK-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.44
Rot. Bonds9

About 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide

2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 46154934) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide
PubChem CID46154934
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)N1C(=O)COc2ccc(C(=O)COc3ccc(C)c(C)c3)cc21
InChIInChI=1S/C24H28N2O6/c1-15-5-7-19(11-16(15)2)31-13-21(27)18-6-8-22-20(12-18)26(23(28)14-32-22)17(3)24(29)25-9-10-30-4/h5-8,11-12,17H,9-10,13-14H2,1-4H3,(H,25,29)
InChIKeyHRZANQVKHGHNTK-UHFFFAOYSA-N
XLogP2.44
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide (CID 46154934) is 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)N1C(=O)COc2ccc(C(=O)COc3ccc(C)c(C)c3)cc21.
What is the InChIKey of 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is HRZANQVKHGHNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-15-5-7-19(11-16(15)2)31-13-21(27)18-6-8-22-20(12-18)26(23(28)14-32-22)17(3)24(29)25-9-10-30-4/h5-8,11-12,17H,9-10,13-14H2,1-4H3,(H,25,29).
What are the key properties of 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide?
2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 440.50 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 46154934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).