2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

C23H24N2O6 — CID 110562148

IUPAC2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCOCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-24(12-13-26)20-19(16-6-4-3-5-7-16)21(27)25(22(20)28)18-10-8-17(9-11-18)23(29)31-15-14-30-2/h3-11,26H,12-15H2,1-2H3
InChIKeyQSRXNMSULDQRAL-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.70
Rot. Bonds9

About 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (PubChem CID 110562148) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
PubChem CID110562148
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCOCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-24(12-13-26)20-19(16-6-4-3-5-7-16)21(27)25(22(20)28)18-10-8-17(9-11-18)23(29)31-15-14-30-2/h3-11,26H,12-15H2,1-2H3
InChIKeyQSRXNMSULDQRAL-UHFFFAOYSA-N
XLogP1.70
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110561864
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558383
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562060
propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 110545109
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753
3-[2-hydroxyethyl(methyl)amino]-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110561417
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542908
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561457
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The IUPAC name of 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (CID 110562148) is 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.
What is the SMILES notation for 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The canonical SMILES for 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is COCCOC(=O)c1ccc(N2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)cc1.
What is the InChIKey of 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The InChIKey is QSRXNMSULDQRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-24(12-13-26)20-19(16-6-4-3-5-7-16)21(27)25(22(20)28)18-10-8-17(9-11-18)23(29)31-15-14-30-2/h3-11,26H,12-15H2,1-2H3.
What are the key properties of 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate has a molecular weight of 424.45 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 110562148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).