[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate

C36H25Cl2N3O8 — CID 10930509

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 10930509) has the molecular formula C36H25Cl2N3O8 and a molecular weight of 698.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 10930509
• Molecular Formula: C36H25Cl2N3O8
• Molecular Weight: 698.52 g/mol
• Exact Mass: 697.10
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2c(=O)[nH]c3nc4cc(Cl)c(Cl)cc4cc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H25Cl2N3O8/c37-24-16-23-17-27-31(39-26(23)18-25(24)38)40-36(45)41(27)32-30(49-35(44)22-14-8-3-9-15-22)29(48-34(43)21-12-6-2-7-13-21)28(47-32)19-46-33(42)20-10-4-1-5-11-20/h1-18,28-30,32H,19H2,(H,39,40,45)/t28-,29-,30-,32-/m1/s1
• InChIKey: SILIDURZVSDXPK-PBAMLIMUSA-N
• XLogP: 6.39
• TPSA: 138.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.52
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate (CID 10930509) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2c(=O)[nH]c3nc4cc(Cl)c(Cl)cc4cc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is SILIDURZVSDXPK-PBAMLIMUSA-N. The full InChI is InChI=1S/C36H25Cl2N3O8/c37-24-16-23-17-27-31(39-26(23)18-25(24)38)40-36(45)41(27)32-30(49-35(44)22-14-8-3-9-15-22)29(48-34(43)21-12-6-2-7-13-21)28(47-32)19-46-33(42)20-10-4-1-5-11-20/h1-18,28-30,32H,19H2,(H,39,40,45)/t28-,29-,30-,32-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 698.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10930509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).