[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C26H21ClN2O6 — CID 29405222

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c1
InChIInChI=1S/C26H21ClN2O6/c1-16-5-4-6-18(13-16)34-12-11-28-23(30)15-35-26(33)17-9-10-19-20(14-17)25(32)29(24(19)31)22-8-3-2-7-21(22)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,30)
InChIKeyWQNSIHGVQQNYFF-UHFFFAOYSA-N
MW492.92 g/mol
LogP3.80
Rot. Bonds8

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 29405222) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID29405222
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c1
InChIInChI=1S/C26H21ClN2O6/c1-16-5-4-6-18(13-16)34-12-11-28-23(30)15-35-26(33)17-9-10-19-20(14-17)25(32)29(24(19)31)22-8-3-2-7-21(22)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,30)
InChIKeyWQNSIHGVQQNYFF-UHFFFAOYSA-N
XLogP3.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16507286
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2477550
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2619857
2-ethoxyethyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24518426
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
2-phenoxyethyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7270492
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 29405222) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(OCCNC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WQNSIHGVQQNYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-16-5-4-6-18(13-16)34-12-11-28-23(30)15-35-26(33)17-9-10-19-20(14-17)25(32)29(24(19)31)22-8-3-2-7-21(22)27/h2-10,13-14H,11-12,15H2,1H3,(H,28,30).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 492.92 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 29405222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).