2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide

C20H21ClN2O4 — CID 39059772

IUPAC2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCC(C)COc1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN2O4/c1-13(2)12-26-16-6-4-15(5-7-16)22-19(24)10-23-11-20(25)27-18-8-3-14(21)9-17(18)23/h3-9,13H,10-12H2,1-2H3,(H,22,24)
InChIKeyOKKDWCJHQOVGMM-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.74
Rot. Bonds6

About 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide (PubChem CID 39059772) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
PubChem CID39059772
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
SMILESCC(C)COc1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN2O4/c1-13(2)12-26-16-6-4-15(5-7-16)22-19(24)10-23-11-20(25)27-18-8-3-14(21)9-17(18)23/h3-9,13H,10-12H2,1-2H3,(H,22,24)
InChIKeyOKKDWCJHQOVGMM-UHFFFAOYSA-N
XLogP3.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059348
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 39059673
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 39059719
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059626
N-(5-acetamido-2-methoxyphenyl)-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 56761541
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 39067359
methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059735
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide (CID 39059772) is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide is CC(C)COc1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
The InChIKey is OKKDWCJHQOVGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13(2)12-26-16-6-4-15(5-7-16)22-19(24)10-23-11-20(25)27-18-8-3-14(21)9-17(18)23/h3-9,13H,10-12H2,1-2H3,(H,22,24).
What are the key properties of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide?
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide has a molecular weight of 388.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide is sourced from PubChem (CID 39059772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).