[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

C23H22N2O6 — CID 168558608

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1
InChIInChI=1S/C23H22N2O6/c1-14-3-5-16(6-4-14)21(28)15(2)31-23(30)17-7-9-18(10-8-17)24-19-13-20(27)25(11-12-26)22(19)29/h3-10,13,15,24,26H,11-12H2,1-2H3
InChIKeyKBYAEACQULNOAP-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.08
Rot. Bonds8

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 168558608) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID168558608
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1
InChIInChI=1S/C23H22N2O6/c1-14-3-5-16(6-4-14)21(28)15(2)31-23(30)17-7-9-18(10-8-17)24-19-13-20(27)25(11-12-26)22(19)29/h3-10,13,15,24,26H,11-12H2,1-2H3
InChIKeyKBYAEACQULNOAP-UHFFFAOYSA-N
XLogP2.08
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
hexyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168557524
N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
CID 168558229
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 168556542
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 168558608) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is Cc1ccc(C(=O)C(C)OC(=O)c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is KBYAEACQULNOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-14-3-5-16(6-4-14)21(28)15(2)31-23(30)17-7-9-18(10-8-17)24-19-13-20(27)25(11-12-26)22(19)29/h3-10,13,15,24,26H,11-12H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 422.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 168558608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).