[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate

C24H19NO6 — CID 26391

💊View drug profile → bisoxatin acetate
IUPAC[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)
InChIKeyZCBJDQBSLZREAA-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.81
Rot. Bonds4

About [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate

[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate (PubChem CID 26391) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate
PubChem CID26391
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1
InChIInChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)
InChIKeyZCBJDQBSLZREAA-UHFFFAOYSA-N
XLogP3.81
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bisoxatin
CID 28689
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
[3-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]phenyl] acetate
CID 57585514
[3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]phenyl] acetate
CID 57585534
6-(4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 57906156
methyl 2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzenecarboxylate
CID 1472757
[2-(4-acetamidoanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2383636
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]benzoate
CID 2448970
2-((2-Methoxy-5-methylphenyl)amino)-2-oxoethyl 2-phenylbutanoate
CID 3504159
[2-(2-Ethoxyanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4532941
4-Ethylbenzoic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester
CID 4830917

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate?
The IUPAC name of [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate (CID 26391) is [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1.
What is the InChIKey of [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate?
The InChIKey is ZCBJDQBSLZREAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28).
What are the key properties of [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate?
[4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate has a molecular weight of 417.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-acetyloxyphenyl)-3-oxo-4H-1,4-benzoxazin-2-yl]phenyl] acetate is sourced from PubChem (CID 26391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).