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

C19H18N2O5 — CID 20881628

IUPACethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C19H18N2O5/c1-2-25-19(24)12-6-5-7-13(10-12)20-17(22)11-16-18(23)21-14-8-3-4-9-15(14)26-16/h3-10,16H,2,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyJQIPTJVRSOKQHT-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.59
Rot. Bonds5

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

ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate (PubChem CID 20881628) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate
PubChem CID20881628
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Nameethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C19H18N2O5/c1-2-25-19(24)12-6-5-7-13(10-12)20-17(22)11-16-18(23)21-14-8-3-4-9-15(14)26-16/h3-10,16H,2,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyJQIPTJVRSOKQHT-UHFFFAOYSA-N
XLogP2.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate (CID 20881628) is ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CC2Oc3ccccc3NC2=O)c1.
What is the InChIKey of ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate?
The InChIKey is JQIPTJVRSOKQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-25-19(24)12-6-5-7-13(10-12)20-17(22)11-16-18(23)21-14-8-3-4-9-15(14)26-16/h3-10,16H,2,11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate has a molecular weight of 354.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 20881628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).