[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C27H24N2O5 — CID 46543538

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-18(2)29(21-8-4-3-5-9-21)24(30)17-34-27(33)20-14-12-19(13-15-20)16-28-25(31)22-10-6-7-11-23(22)26(28)32/h3-15,18H,16-17H2,1-2H3
InChIKeySCHUMVHAXNYVDE-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.08
Rot. Bonds7

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 46543538) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID46543538
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-18(2)29(21-8-4-3-5-9-21)24(30)17-34-27(33)20-14-12-19(13-15-20)16-28-25(31)22-10-6-7-11-23(22)26(28)32/h3-15,18H,16-17H2,1-2H3
InChIKeySCHUMVHAXNYVDE-UHFFFAOYSA-N
XLogP4.08
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769111
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624638
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639449
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188289
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543568
[2-(dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 55448411
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dichlorobenzoate
CID 55314052
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423539
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-phenylacetate
CID 2354919

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 46543538) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC(C)N(C(=O)COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is SCHUMVHAXNYVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-18(2)29(21-8-4-3-5-9-21)24(30)17-34-27(33)20-14-12-19(13-15-20)16-28-25(31)22-10-6-7-11-23(22)26(28)32/h3-15,18H,16-17H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 456.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 46543538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).