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

C23H22N2O6 — CID 84572072

IUPAC2-[2-methyl-1-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]oxypropan-2-yl]isoindole-1,3-dione
SMILESCC(OCC(C)(C)N1C(=O)c2ccccc2C1=O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H22N2O6/c1-13(20(27)14-8-9-18-17(10-14)24-19(26)11-30-18)31-12-23(2,3)25-21(28)15-6-4-5-7-16(15)22(25)29/h4-10,13H,11-12H2,1-3H3,(H,24,26)
InChIKeyVFFINDUYVMDCJH-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.68
Rot. Bonds6

About 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

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 (PubChem CID 84572072) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-methyl-1-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]oxypropan-2-yl]isoindole-1,3-dione
PubChem CID84572072
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name2-[2-methyl-1-[1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl]oxypropan-2-yl]isoindole-1,3-dione
SMILESCC(OCC(C)(C)N1C(=O)c2ccccc2C1=O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H22N2O6/c1-13(20(27)14-8-9-18-17(10-14)24-19(26)11-30-18)31-12-23(2,3)25-21(28)15-6-4-5-7-16(15)22(25)29/h4-10,13H,11-12H2,1-3H3,(H,24,26)
InChIKeyVFFINDUYVMDCJH-UHFFFAOYSA-N
XLogP2.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926827
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 2398221
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
cis-[(2S)-1-oxo-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propan-2-yl] (1S,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124866900
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OCC(C)(C)N1C(=O)c2ccccc2C1=O)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 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?
The InChIKey is VFFINDUYVMDCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-13(20(27)14-8-9-18-17(10-14)24-19(26)11-30-18)31-12-23(2,3)25-21(28)15-6-4-5-7-16(15)22(25)29/h4-10,13H,11-12H2,1-3H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 422.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 84572072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).