2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C21H25NO6 — CID 2633470

IUPAC2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(C(C)=O)ccc2OCC)c1C
InChIInChI=1S/C21H25NO6/c1-6-26-17-9-8-15(14(5)23)10-16(17)11-28-21(25)19-12(3)18(13(4)22-19)20(24)27-7-2/h8-10,22H,6-7,11H2,1-5H3
InChIKeyVIIIEUMICSAXIC-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.77
Rot. Bonds8

About 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2633470) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2633470
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(C(C)=O)ccc2OCC)c1C
InChIInChI=1S/C21H25NO6/c1-6-26-17-9-8-15(14(5)23)10-16(17)11-28-21(25)19-12(3)18(13(4)22-19)20(24)27-7-2/h8-10,22H,6-7,11H2,1-5H3
InChIKeyVIIIEUMICSAXIC-UHFFFAOYSA-N
XLogP3.77
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
(5-acetyl-2-ethoxyphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2633491
ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8534367
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567
4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278365
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278355
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663

Frequently Asked Questions

What is the IUPAC name of 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2633470) is 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(C(C)=O)ccc2OCC)c1C.
What is the InChIKey of 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VIIIEUMICSAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-6-26-17-9-8-15(14(5)23)10-16(17)11-28-21(25)19-12(3)18(13(4)22-19)20(24)27-7-2/h8-10,22H,6-7,11H2,1-5H3.
What are the key properties of 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2633470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).