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

C24H26N2O5 — CID 110561864

IUPACbutyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)c1
InChIInChI=1S/C24H26N2O5/c1-3-4-15-31-24(30)18-11-8-12-19(16-18)26-22(28)20(17-9-6-5-7-10-17)21(23(26)29)25(2)13-14-27/h5-12,16,27H,3-4,13-15H2,1-2H3
InChIKeyVJRNFRVCZTYFIQ-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.85
Rot. Bonds9

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

butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (PubChem CID 110561864) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
PubChem CID110561864
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namebutyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1cccc(N2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)c1
InChIInChI=1S/C24H26N2O5/c1-3-4-15-31-24(30)18-11-8-12-19(16-18)26-22(28)20(17-9-6-5-7-10-17)21(23(26)29)25(2)13-14-27/h5-12,16,27H,3-4,13-15H2,1-2H3
InChIKeyVJRNFRVCZTYFIQ-UHFFFAOYSA-N
XLogP2.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.85
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-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110562148
butyl 3-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561867
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558383
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557062
1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573314
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562060
butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110582850
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
butyl 3-(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110583118
1-(3-bromophenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110544594
3-[2-hydroxyethyl(methyl)amino]-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110561417
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The IUPAC name of butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (CID 110561864) is butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The canonical SMILES for butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is CCCCOC(=O)c1cccc(N2C(=O)C(c3ccccc3)=C(N(C)CCO)C2=O)c1.
What is the InChIKey of butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The InChIKey is VJRNFRVCZTYFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-4-15-31-24(30)18-11-8-12-19(16-18)26-22(28)20(17-9-6-5-7-10-17)21(23(26)29)25(2)13-14-27/h5-12,16,27H,3-4,13-15H2,1-2H3.
What are the key properties of butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate has a molecular weight of 422.48 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 110561864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).