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

C26H22ClFN2O5 — CID 46034954

IUPAC2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3F)cc21)NCCc1ccccc1
InChIInChI=1S/C26H22ClFN2O5/c27-19-7-9-23(20(28)13-19)34-15-22(31)18-6-8-24-21(12-18)30(26(33)16-35-24)14-25(32)29-11-10-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-16H2,(H,29,32)
InChIKeyBKGOFXFCZSAKSB-UHFFFAOYSA-N
MW496.92 g/mol
LogP3.83
Rot. Bonds9

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

2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide (PubChem CID 46034954) has the molecular formula C26H22ClFN2O5 and a molecular weight of 496.92 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
PubChem CID46034954
Molecular FormulaC26H22ClFN2O5
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Name2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3F)cc21)NCCc1ccccc1
InChIInChI=1S/C26H22ClFN2O5/c27-19-7-9-23(20(28)13-19)34-15-22(31)18-6-8-24-21(12-18)30(26(33)16-35-24)14-25(32)29-11-10-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-16H2,(H,29,32)
InChIKeyBKGOFXFCZSAKSB-UHFFFAOYSA-N
XLogP3.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide 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 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide (CID 46034954) is 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide is O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3F)cc21)NCCc1ccccc1.
What is the InChIKey of 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is BKGOFXFCZSAKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O5/c27-19-7-9-23(20(28)13-19)34-15-22(31)18-6-8-24-21(12-18)30(26(33)16-35-24)14-25(32)29-11-10-17-4-2-1-3-5-17/h1-9,12-13H,10-11,14-16H2,(H,29,32).
What are the key properties of 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?
2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 496.92 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chloro-2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46034954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).