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

C23H25ClN2O6 — CID 46035119

IUPAC4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21
InChIInChI=1S/C23H25ClN2O6/c1-30-12-10-25-22(28)7-4-11-26-18-13-16(8-9-21(18)32-15-23(26)29)19(27)14-31-20-6-3-2-5-17(20)24/h2-3,5-6,8-9,13H,4,7,10-12,14-15H2,1H3,(H,25,28)
InChIKeyXWIHUYGVXLXJFJ-UHFFFAOYSA-N
MW460.91 g/mol
LogP2.87
Rot. Bonds11

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

4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide (PubChem CID 46035119) has the molecular formula C23H25ClN2O6 and a molecular weight of 460.91 g/mol. Its IUPAC name is 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
PubChem CID46035119
Molecular FormulaC23H25ClN2O6
Molecular Weight460.91 g/mol
Exact Mass460.14
IUPAC Name4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21
InChIInChI=1S/C23H25ClN2O6/c1-30-12-10-25-22(28)7-4-11-26-18-13-16(8-9-21(18)32-15-23(26)29)19(27)14-31-20-6-3-2-5-17(20)24/h2-3,5-6,8-9,13H,4,7,10-12,14-15H2,1H3,(H,25,28)
InChIKeyXWIHUYGVXLXJFJ-UHFFFAOYSA-N
XLogP2.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 52.87
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 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide (CID 46035119) is 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide is COCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21.
What is the InChIKey of 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
The InChIKey is XWIHUYGVXLXJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O6/c1-30-12-10-25-22(28)7-4-11-26-18-13-16(8-9-21(18)32-15-23(26)29)19(27)14-31-20-6-3-2-5-17(20)24/h2-3,5-6,8-9,13H,4,7,10-12,14-15H2,1H3,(H,25,28).
What are the key properties of 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide has a molecular weight of 460.91 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 46035119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).