[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H24N2O7 — CID 43014853

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4ccc(OC)cc4)cc3C2=O)cc1
InChIInChI=1S/C27H24N2O7/c1-4-35-21-12-8-19(9-13-21)29-25(31)22-14-5-17(15-23(22)26(29)32)27(33)36-16(2)24(30)28-18-6-10-20(34-3)11-7-18/h5-16H,4H2,1-3H3,(H,28,30)
InChIKeyJVCULFJLVCXQSE-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.08
Rot. Bonds8

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 43014853) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID43014853
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4ccc(OC)cc4)cc3C2=O)cc1
InChIInChI=1S/C27H24N2O7/c1-4-35-21-12-8-19(9-13-21)29-25(31)22-14-5-17(15-23(22)26(29)32)27(33)36-16(2)24(30)28-18-6-10-20(34-3)11-7-18/h5-16H,4H2,1-3H3,(H,28,30)
InChIKeyJVCULFJLVCXQSE-UHFFFAOYSA-N
XLogP4.08
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4051388
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46621993
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2549256
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55305009
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46622263
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55962953

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 43014853) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4ccc(OC)cc4)cc3C2=O)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JVCULFJLVCXQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-4-35-21-12-8-19(9-13-21)29-25(31)22-14-5-17(15-23(22)26(29)32)27(33)36-16(2)24(30)28-18-6-10-20(34-3)11-7-18/h5-16H,4H2,1-3H3,(H,28,30).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 43014853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).