butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate

C23H23NO5 — CID 110582715

IUPACbutyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C23H23NO5/c1-4-5-12-29-23(28)16-7-9-17(10-8-16)24-21(26)19(20(25)22(24)27)18-11-6-14(2)13-15(18)3/h6-11,13,25H,4-5,12H2,1-3H3
InChIKeyMOEVYYJKGSVPCZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.10
Rot. Bonds6

About butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate

butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate (PubChem CID 110582715) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate
PubChem CID110582715
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Namebutyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C23H23NO5/c1-4-5-12-29-23(28)16-7-9-17(10-8-16)24-21(26)19(20(25)22(24)27)18-11-6-14(2)13-15(18)3/h6-11,13,25H,4-5,12H2,1-3H3
InChIKeyMOEVYYJKGSVPCZ-UHFFFAOYSA-N
XLogP4.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582457
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate
CID 110582070
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110582850
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
2-ethoxyethyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582468

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate?
The IUPAC name of butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate (CID 110582715) is butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate?
The canonical SMILES for butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate?
The InChIKey is MOEVYYJKGSVPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-5-12-29-23(28)16-7-9-17(10-8-16)24-21(26)19(20(25)22(24)27)18-11-6-14(2)13-15(18)3/h6-11,13,25H,4-5,12H2,1-3H3.
What are the key properties of butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate?
butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate has a molecular weight of 393.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate is sourced from PubChem (CID 110582715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).