[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C29H19ClN2O6 — CID 2477550

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H19ClN2O6/c30-24-8-4-5-9-25(24)32-27(34)22-15-10-18(16-23(22)28(32)35)29(36)37-17-26(33)31-19-11-13-21(14-12-19)38-20-6-2-1-3-7-20/h1-16H,17H2,(H,31,33)
InChIKeyFABUMHHINONYBC-UHFFFAOYSA-N
MW526.93 g/mol
LogP5.73
Rot. Bonds7

About [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2477550) has the molecular formula C29H19ClN2O6 and a molecular weight of 526.93 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2477550
Molecular FormulaC29H19ClN2O6
Molecular Weight526.93 g/mol
Exact Mass526.09
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H19ClN2O6/c30-24-8-4-5-9-25(24)32-27(34)22-15-10-18(16-23(22)28(32)35)29(36)37-17-26(33)31-19-11-13-21(14-12-19)38-20-6-2-1-3-7-20/h1-16H,17H2,(H,31,33)
InChIKeyFABUMHHINONYBC-UHFFFAOYSA-N
XLogP5.73
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 55.73
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-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4803648
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2619857
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507286
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29405222
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2477550) is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FABUMHHINONYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2O6/c30-24-8-4-5-9-25(24)32-27(34)22-15-10-18(16-23(22)28(32)35)29(36)37-17-26(33)31-19-11-13-21(14-12-19)38-20-6-2-1-3-7-20/h1-16H,17H2,(H,31,33).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 526.93 g/mol, XLogP of 5.73, 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] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2477550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).