2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione

C25H26N2O6 — CID 84572076

IUPAC2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)OCC(C)(C)N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C25H26N2O6/c1-5-26-19-12-16(10-11-20(19)32-13-21(26)28)22(29)15(2)33-14-25(3,4)27-23(30)17-8-6-7-9-18(17)24(27)31/h6-12,15H,5,13-14H2,1-4H3
InChIKeyUVHZFABHCYGEFR-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.09
Rot. Bonds7

About 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione

2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione (PubChem CID 84572076) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione
PubChem CID84572076
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione
SMILESCCN1C(=O)COc2ccc(C(=O)C(C)OCC(C)(C)N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C25H26N2O6/c1-5-26-19-12-16(10-11-20(19)32-13-21(26)28)22(29)15(2)33-14-25(3,4)27-23(30)17-8-6-7-9-18(17)24(27)31/h6-12,15H,5,13-14H2,1-4H3
InChIKeyUVHZFABHCYGEFR-UHFFFAOYSA-N
XLogP3.09
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[2-methyl-1-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]oxypropan-2-yl]isoindole-1,3-dione
CID 84572072
4-[[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123106971
2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonyl-N-phenylacetamide
CID 23408383
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
N-(4-ethoxyphenyl)-2-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]sulfonylacetamide
CID 23408380
N-(2-ethoxyphenyl)-2-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfonylacetamide
CID 23408325
4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
CID 96695195
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737459
6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82019452
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione (CID 84572076) is 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione is CCN1C(=O)COc2ccc(C(=O)C(C)OCC(C)(C)N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione?
The InChIKey is UVHZFABHCYGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-5-26-19-12-16(10-11-20(19)32-13-21(26)28)22(29)15(2)33-14-25(3,4)27-23(30)17-8-6-7-9-18(17)24(27)31/h6-12,15H,5,13-14H2,1-4H3.
What are the key properties of 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione?
2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 450.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1-oxopropan-2-yl]oxy-2-methylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 84572076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).