ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate

C32H24N2O10 — CID 122389598

About ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate

ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate (PubChem CID 122389598) has the molecular formula C32H24N2O10 and a molecular weight of 596.55 g/mol. Its IUPAC name is ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
• PubChem CID: 122389598
• Molecular Formula: C32H24N2O10
• Molecular Weight: 596.55 g/mol
• Exact Mass: 596.14
• IUPAC Name: ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(C3=C(C(=O)OCC)C4(O)c5ccccc5C(=O)N4O3)cc2)ON2C(=O)c3ccccc3C12O
• InChI: InChI=1S/C32H24N2O10/c1-3-41-29(37)23-25(43-33-27(35)19-9-5-7-11-21(19)31(23,33)39)17-13-15-18(16-14-17)26-24(30(38)42-4-2)32(40)22-12-8-6-10-20(22)28(36)34(32)44-26/h5-16,39-40H,3-4H2,1-2H3
• InChIKey: UPVLWBBJBCYCHM-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?

The IUPAC name of ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate (CID 122389598) is ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate.

What is the SMILES notation for ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?

The canonical SMILES for ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate is CCOC(=O)C1=C(c2ccc(C3=C(C(=O)OCC)C4(O)c5ccccc5C(=O)N4O3)cc2)ON2C(=O)c3ccccc3C12O.

What is the InChIKey of ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?

The InChIKey is UPVLWBBJBCYCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O10/c1-3-41-29(37)23-25(43-33-27(35)19-9-5-7-11-21(19)31(23,33)39)17-13-15-18(16-14-17)26-24(30(38)42-4-2)32(40)22-12-8-6-10-20(22)28(36)34(32)44-26/h5-16,39-40H,3-4H2,1-2H3.

What are the key properties of ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate?

ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate has a molecular weight of 596.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(1-ethoxycarbonyl-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindol-2-yl)phenyl]-9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate is sourced from PubChem (CID 122389598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).