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

C23H24ClFN2O6 — CID 46035336

IUPAC4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C23H24ClFN2O6/c1-31-10-8-26-22(29)3-2-9-27-19-11-15(4-7-21(19)33-14-23(27)30)20(28)13-32-16-5-6-18(25)17(24)12-16/h4-7,11-12H,2-3,8-10,13-14H2,1H3,(H,26,29)
InChIKeyVXQFHLDVYYTRQJ-UHFFFAOYSA-N
MW478.90 g/mol
LogP3.01
Rot. Bonds11

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

4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide (PubChem CID 46035336) has the molecular formula C23H24ClFN2O6 and a molecular weight of 478.90 g/mol. Its IUPAC name is 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
PubChem CID46035336
Molecular FormulaC23H24ClFN2O6
Molecular Weight478.90 g/mol
Exact Mass478.13
IUPAC Name4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C23H24ClFN2O6/c1-31-10-8-26-22(29)3-2-9-27-19-11-15(4-7-21(19)33-14-23(27)30)20(28)13-32-16-5-6-18(25)17(24)12-16/h4-7,11-12H,2-3,8-10,13-14H2,1H3,(H,26,29)
InChIKeyVXQFHLDVYYTRQJ-UHFFFAOYSA-N
XLogP3.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide (CID 46035336) is 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide is COCCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
The InChIKey is VXQFHLDVYYTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O6/c1-31-10-8-26-22(29)3-2-9-27-19-11-15(4-7-21(19)33-14-23(27)30)20(28)13-32-16-5-6-18(25)17(24)12-16/h4-7,11-12H,2-3,8-10,13-14H2,1H3,(H,26,29).
What are the key properties of 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide?
4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide has a molecular weight of 478.90 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(3-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 46035336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).