[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C27H24N2O7 — CID 55422215

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1OC
InChIInChI=1S/C27H24N2O7/c1-16(24(30)28-19-10-12-22(34-2)23(14-19)35-3)36-27(33)18-9-11-20-21(13-18)26(32)29(25(20)31)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3,(H,28,30)
InChIKeySCUAUCHVYGYJNR-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.68
Rot. Bonds8

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

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55422215) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55422215
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1OC
InChIInChI=1S/C27H24N2O7/c1-16(24(30)28-19-10-12-22(34-2)23(14-19)35-3)36-27(33)18-9-11-20-21(13-18)26(32)29(25(20)31)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3,(H,28,30)
InChIKeySCUAUCHVYGYJNR-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-(3-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422166
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4670584
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
CID 4051388
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55422192
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 46623988
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 46623785
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 8601021
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[(2R)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 51931560
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 24659813

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 55422215) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SCUAUCHVYGYJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-16(24(30)28-19-10-12-22(34-2)23(14-19)35-3)36-27(33)18-9-11-20-21(13-18)26(32)29(25(20)31)15-17-7-5-4-6-8-17/h4-14,16H,15H2,1-3H3,(H,28,30).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55422215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).