[3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate

C32H20I6O10 — CID 146201328

About [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate

[3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate (PubChem CID 146201328) has the molecular formula C32H20I6O10 and a molecular weight of 1325.93 g/mol. Its IUPAC name is [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate.

Molecular Properties

• Compound Name: [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate
• PubChem CID: 146201328
• Molecular Formula: C32H20I6O10
• Molecular Weight: 1325.93 g/mol
• Exact Mass: 1325.53
• IUPAC Name: [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate
• SMILES: COC(=O)c1cc(OCC(C)OC(=O)c2cc(O)cc(OC(=O)c3c(I)ccc(I)c3I)c2)cc(OC(=O)c2c(I)ccc(I)c2I)c1
• InChI: InChI=1S/C32H20I6O10/c1-14(46-30(41)15-7-17(39)11-19(9-15)47-31(42)25-21(33)3-5-23(35)27(25)37)13-45-18-8-16(29(40)44-2)10-20(12-18)48-32(43)26-22(34)4-6-24(36)28(26)38/h3-12,14,39H,13H2,1-2H3
• InChIKey: KQWFNYPFNIVIBY-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.93
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate?

The IUPAC name of [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate (CID 146201328) is [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate.

What is the SMILES notation for [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate?

The canonical SMILES for [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate is COC(=O)c1cc(OCC(C)OC(=O)c2cc(O)cc(OC(=O)c3c(I)ccc(I)c3I)c2)cc(OC(=O)c2c(I)ccc(I)c2I)c1.

What is the InChIKey of [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate?

The InChIKey is KQWFNYPFNIVIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20I6O10/c1-14(46-30(41)15-7-17(39)11-19(9-15)47-31(42)25-21(33)3-5-23(35)27(25)37)13-45-18-8-16(29(40)44-2)10-20(12-18)48-32(43)26-22(34)4-6-24(36)28(26)38/h3-12,14,39H,13H2,1-2H3.

What are the key properties of [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate?

[3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate has a molecular weight of 1325.93 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate is sourced from PubChem (CID 146201328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).