methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate

C20H13NO4 — CID 59615013

IUPACmethyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(=O)c3cc4ccccc4cc3o2)cc1
InChIInChI=1S/C20H13NO4/c1-24-20(23)13-8-6-12(7-9-13)19-21-18(22)16-10-14-4-2-3-5-15(14)11-17(16)25-19/h2-11H,1H3
InChIKeyFJZSYKFRWFJCSE-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.79
Rot. Bonds2

About methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate

methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate (PubChem CID 59615013) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate
PubChem CID59615013
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Namemethyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(=O)c3cc4ccccc4cc3o2)cc1
InChIInChI=1S/C20H13NO4/c1-24-20(23)13-8-6-12(7-9-13)19-21-18(22)16-10-14-4-2-3-5-15(14)11-17(16)25-19/h2-11H,1H3
InChIKeyFJZSYKFRWFJCSE-UHFFFAOYSA-N
XLogP3.79
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate?
The IUPAC name of methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate (CID 59615013) is methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate?
The canonical SMILES for methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate is COC(=O)c1ccc(-c2nc(=O)c3cc4ccccc4cc3o2)cc1.
What is the InChIKey of methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate?
The InChIKey is FJZSYKFRWFJCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c1-24-20(23)13-8-6-12(7-9-13)19-21-18(22)16-10-14-4-2-3-5-15(14)11-17(16)25-19/h2-11H,1H3.
What are the key properties of methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate?
methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate has a molecular weight of 331.33 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate is sourced from PubChem (CID 59615013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).