[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C29H20N2O6 — CID 2436928

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H20N2O6/c32-26(30-20-13-15-23(16-14-20)37-22-9-2-1-3-10-22)18-36-29(35)19-7-6-8-21(17-19)31-27(33)24-11-4-5-12-25(24)28(31)34/h1-17H,18H2,(H,30,32)
InChIKeyXNVAPTGXKNXZRS-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.07
Rot. Bonds7

About [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2436928) has the molecular formula C29H20N2O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2436928
Molecular FormulaC29H20N2O6
Molecular Weight492.49 g/mol
Exact Mass492.13
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H20N2O6/c32-26(30-20-13-15-23(16-14-20)37-22-9-2-1-3-10-22)18-36-29(35)19-7-6-8-21(17-19)31-27(33)24-11-4-5-12-25(24)28(31)34/h1-17H,18H2,(H,30,32)
InChIKeyXNVAPTGXKNXZRS-UHFFFAOYSA-N
XLogP5.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.07
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

[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126230311
(2-anilino-2-oxoethyl) 3-phenoxybenzoate
CID 2511602
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2477550
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 27028334
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126229726
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 2436928) is [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is XNVAPTGXKNXZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O6/c32-26(30-20-13-15-23(16-14-20)37-22-9-2-1-3-10-22)18-36-29(35)19-7-6-8-21(17-19)31-27(33)24-11-4-5-12-25(24)28(31)34/h1-17H,18H2,(H,30,32).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 492.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2436928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).