methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C24H36N2O5 — CID 168561654

IUPACmethyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1
InChIInChI=1S/C24H36N2O5/c1-3-4-5-6-7-8-9-10-17-31-20-13-11-19(12-14-20)25-22-21(24(29)30-2)18-26(15-16-27)23(22)28/h11-14,25,27H,3-10,15-18H2,1-2H3
InChIKeyWYCZERVVBXNSPN-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.88
Rot. Bonds15

About methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561654) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561654
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Namemethyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1
InChIInChI=1S/C24H36N2O5/c1-3-4-5-6-7-8-9-10-17-31-20-13-11-19(12-14-20)25-22-21(24(29)30-2)18-26(15-16-27)23(22)28/h11-14,25,27H,3-10,15-18H2,1-2H3
InChIKeyWYCZERVVBXNSPN-UHFFFAOYSA-N
XLogP3.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-hexoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563491
methyl 4-(4-butylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562782
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168563884
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-pentoxy-5-phenylanilino)-2H-pyrrole-3-carboxylate
CID 168564747
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(propylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168565715
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561654) is methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCCCCCCCCCOc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1.
What is the InChIKey of methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is WYCZERVVBXNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-3-4-5-6-7-8-9-10-17-31-20-13-11-19(12-14-20)25-22-21(24(29)30-2)18-26(15-16-27)23(22)28/h11-14,25,27H,3-10,15-18H2,1-2H3.
What are the key properties of methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 3.88, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).