methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate

C34H28N2O10 — CID 86573970

About methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 86573970) has the molecular formula C34H28N2O10 and a molecular weight of 624.60 g/mol. Its IUPAC name is methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 86573970
• Molecular Formula: C34H28N2O10
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.17
• IUPAC Name: methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CC(=O)N(c2cccc(OC3=C(Oc4cccc(N5CC(C(=O)OC)CC5=O)c4)C(=O)c4ccccc4C3=O)c2)C1
• InChI: InChI=1S/C34H28N2O10/c1-43-33(41)19-13-27(37)35(17-19)21-7-5-9-23(15-21)45-31-29(39)25-11-3-4-12-26(25)30(40)32(31)46-24-10-6-8-22(16-24)36-18-20(14-28(36)38)34(42)44-2/h3-12,15-16,19-20H,13-14,17-18H2,1-2H3
• InChIKey: FVHJRIXPMFPKSF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 145.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate (CID 86573970) is methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(OC3=C(Oc4cccc(N5CC(C(=O)OC)CC5=O)c4)C(=O)c4ccccc4C3=O)c2)C1.

What is the InChIKey of methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is FVHJRIXPMFPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O10/c1-43-33(41)19-13-27(37)35(17-19)21-7-5-9-23(15-21)45-31-29(39)25-11-3-4-12-26(25)30(40)32(31)46-24-10-6-8-22(16-24)36-18-20(14-28(36)38)34(42)44-2/h3-12,15-16,19-20H,13-14,17-18H2,1-2H3.

What are the key properties of methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate?

methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 624.60 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 86573970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).