4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

C20H21NO7 — CID 16506521

About 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 16506521) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
• PubChem CID: 16506521
• Molecular Formula: C20H21NO7
• Molecular Weight: 387.39 g/mol
• Exact Mass: 387.13
• IUPAC Name: 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
• InChI: InChI=1S/C20H21NO7/c1-10-15(20(25)27-5)11(2)21-16(10)17(22)12(3)28-19(24)14-8-6-13(7-9-14)18(23)26-4/h6-9,12,21H,1-5H3
• InChIKey: VNZDHDLZMKXAPO-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 111.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.39
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 16506521) is 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1.

What is the InChIKey of 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?

The InChIKey is VNZDHDLZMKXAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-10-15(20(25)27-5)11(2)21-16(10)17(22)12(3)28-19(24)14-8-6-13(7-9-14)18(23)26-4/h6-9,12,21H,1-5H3.

What are the key properties of 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?

4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 387.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 16506521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).