ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

C20H20N2O5 — CID 39059882

IUPACethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CC(=O)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C20H20N2O5/c1-3-26-20(25)14-5-7-15(8-6-14)21-18(23)11-22-12-19(24)27-17-10-13(2)4-9-16(17)22/h4-10H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyOZNXOOPDSDCYRP-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.54
Rot. Bonds5

About ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (PubChem CID 39059882) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
PubChem CID39059882
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CC(=O)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C20H20N2O5/c1-3-26-20(25)14-5-7-15(8-6-14)21-18(23)11-22-12-19(24)27-17-10-13(2)4-9-16(17)22/h4-10H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyOZNXOOPDSDCYRP-UHFFFAOYSA-N
XLogP2.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060219
2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39060055
N-(4-tert-butylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059209
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059626
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
ethyl 4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]benzoate
CID 110686650
3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 39067795
ethyl 4-[[2-(6-methyl-4-oxoquinolin-1-yl)acetyl]amino]benzoate
CID 100741952
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
N-(3-butoxypropyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39067719
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (CID 39059882) is ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CC(=O)Oc3cc(C)ccc32)cc1.
What is the InChIKey of ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The InChIKey is OZNXOOPDSDCYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-26-20(25)14-5-7-15(8-6-14)21-18(23)11-22-12-19(24)27-17-10-13(2)4-9-16(17)22/h4-10H,3,11-12H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 39059882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).