butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate

C24H25NO6 — CID 110582457

IUPACbutyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OCCC)cc3)C2=O)cc1
InChIInChI=1S/C24H25NO6/c1-3-5-15-31-24(29)17-6-10-18(11-7-17)25-22(27)20(21(26)23(25)28)16-8-12-19(13-9-16)30-14-4-2/h6-13,26H,3-5,14-15H2,1-2H3
InChIKeyPHCAWICSSKVVMK-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.27
Rot. Bonds9

About butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate

butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate (PubChem CID 110582457) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
PubChem CID110582457
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namebutyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OCCC)cc3)C2=O)cc1
InChIInChI=1S/C24H25NO6/c1-3-5-15-31-24(29)17-6-10-18(11-7-17)25-22(27)20(21(26)23(25)28)16-8-12-19(13-9-16)30-14-4-2/h6-13,26H,3-5,14-15H2,1-2H3
InChIKeyPHCAWICSSKVVMK-UHFFFAOYSA-N
XLogP4.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.27
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-ethoxyethyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582468
1-(4-butylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582426
3-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582359
2-ethoxyethyl 4-[3-hydroxy-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]benzoate
CID 110582070
butyl 4-[3-(2,4-dimethylphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzoate
CID 110582715
1-(3,4-difluorophenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582463
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582354
1-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582348
propyl 4-butoxybenzoate
CID 43389566
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-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate?
The IUPAC name of butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate (CID 110582457) is butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate?
The canonical SMILES for butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OCCC)cc3)C2=O)cc1.
What is the InChIKey of butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate?
The InChIKey is PHCAWICSSKVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-5-15-31-24(29)17-6-10-18(11-7-17)25-22(27)20(21(26)23(25)28)16-8-12-19(13-9-16)30-14-4-2/h6-13,26H,3-5,14-15H2,1-2H3.
What are the key properties of butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate?
butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 110582457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).