[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C25H20N2O6 — CID 42983758

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c2ccccc2)c1
InChIInChI=1S/C25H20N2O6/c1-27-23(29)19-12-11-16(13-20(19)24(27)30)25(31)33-21(15-7-4-3-5-8-15)22(28)26-17-9-6-10-18(14-17)32-2/h3-14,21H,1-2H3,(H,26,28)
InChIKeyCDZDNMPQTRLAOT-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.46
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42983758) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID42983758
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c2ccccc2)c1
InChIInChI=1S/C25H20N2O6/c1-27-23(29)19-12-11-16(13-20(19)24(27)30)25(31)33-21(15-7-4-3-5-8-15)22(28)26-17-9-6-10-18(14-17)32-2/h3-14,21H,1-2H3,(H,26,28)
InChIKeyCDZDNMPQTRLAOT-UHFFFAOYSA-N
XLogP3.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41178976
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2441225
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41000605
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 1297274
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 42983758) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is COc1cccc(NC(=O)C(OC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is CDZDNMPQTRLAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-27-23(29)19-12-11-16(13-20(19)24(27)30)25(31)33-21(15-7-4-3-5-8-15)22(28)26-17-9-6-10-18(14-17)32-2/h3-14,21H,1-2H3,(H,26,28).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42983758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).