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

C23H25ClN2O5 — CID 46035120

IUPAC4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21
InChIInChI=1S/C23H25ClN2O5/c1-15(2)25-22(28)8-5-11-26-18-12-16(9-10-21(18)31-14-23(26)29)19(27)13-30-20-7-4-3-6-17(20)24/h3-4,6-7,9-10,12,15H,5,8,11,13-14H2,1-2H3,(H,25,28)
InChIKeyBNTDHOURHZLZJJ-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.63
Rot. Bonds9

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

4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide (PubChem CID 46035120) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
PubChem CID46035120
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21
InChIInChI=1S/C23H25ClN2O5/c1-15(2)25-22(28)8-5-11-26-18-12-16(9-10-21(18)31-14-23(26)29)19(27)13-30-20-7-4-3-6-17(20)24/h3-4,6-7,9-10,12,15H,5,8,11,13-14H2,1-2H3,(H,25,28)
InChIKeyBNTDHOURHZLZJJ-UHFFFAOYSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-propan-2-ylbutanamide?
The IUPAC name of 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide (CID 46035120) is 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide?
The canonical SMILES for 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide is CC(C)NC(=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-propan-2-ylbutanamide?
The InChIKey is BNTDHOURHZLZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-15(2)25-22(28)8-5-11-26-18-12-16(9-10-21(18)31-14-23(26)29)19(27)13-30-20-7-4-3-6-17(20)24/h3-4,6-7,9-10,12,15H,5,8,11,13-14H2,1-2H3,(H,25,28).
What are the key properties of 4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide?
4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide has a molecular weight of 444.92 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-propan-2-ylbutanamide is sourced from PubChem (CID 46035120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).