2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide

C24H21BrN2O4 — CID 60592083

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21BrN2O4/c25-18-10-11-20-22(14-18)31-16-24(29)27(20)15-23(28)26-12-13-30-21-9-5-4-8-19(21)17-6-2-1-3-7-17/h1-11,14H,12-13,15-16H2,(H,26,28)
InChIKeyJPKXQKPWZFSJIM-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.04
Rot. Bonds7

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide (PubChem CID 60592083) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
PubChem CID60592083
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)NCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21BrN2O4/c25-18-10-11-20-22(14-18)31-16-24(29)27(20)15-23(28)26-12-13-30-21-9-5-4-8-19(21)17-6-2-1-3-7-17/h1-11,14H,12-13,15-16H2,(H,26,28)
InChIKeyJPKXQKPWZFSJIM-UHFFFAOYSA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylethoxy)phenyl]acetamide
CID 38983455
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803140
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenoxyphenyl)acetamide
CID 38957191
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 38981284
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119447411
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide (CID 60592083) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide is O=C(CN1C(=O)COc2cc(Br)ccc21)NCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide?
The InChIKey is JPKXQKPWZFSJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c25-18-10-11-20-22(14-18)31-16-24(29)27(20)15-23(28)26-12-13-30-21-9-5-4-8-19(21)17-6-2-1-3-7-17/h1-11,14H,12-13,15-16H2,(H,26,28).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide has a molecular weight of 481.35 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide is sourced from PubChem (CID 60592083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).