2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

C27H29IN2O4 — CID 143078917

About 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol

2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (PubChem CID 143078917) has the molecular formula C27H29IN2O4 and a molecular weight of 572.44 g/mol. Its IUPAC name is 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
• PubChem CID: 143078917
• Molecular Formula: C27H29IN2O4
• Molecular Weight: 572.44 g/mol
• Exact Mass: 572.12
• IUPAC Name: 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol
• SMILES: COc1ccccc1C(O)c1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCO)c1I
• InChI: InChI=1S/C27H29IN2O4/c1-16(2)17-9-11-18(12-10-17)27-29-24-23(28)20(15-22(34-4)25(24)30(27)13-14-31)26(32)19-7-5-6-8-21(19)33-3/h5-12,15-16,26,31-32H,13-14H2,1-4H3
• InChIKey: PBAPQPIHQLTTDC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 76.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?

The IUPAC name of 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol (CID 143078917) is 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol.

What is the SMILES notation for 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?

The canonical SMILES for 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is COc1ccccc1C(O)c1cc(OC)c2c(nc(-c3ccc(C(C)C)cc3)n2CCO)c1I.

What is the InChIKey of 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?

The InChIKey is PBAPQPIHQLTTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN2O4/c1-16(2)17-9-11-18(12-10-17)27-29-24-23(28)20(15-22(34-4)25(24)30(27)13-14-31)26(32)19-7-5-6-8-21(19)33-3/h5-12,15-16,26,31-32H,13-14H2,1-4H3.

What are the key properties of 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol?

2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol has a molecular weight of 572.44 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[hydroxy-(2-methoxyphenyl)methyl]-4-iodo-7-methoxy-2-(4-propan-2-ylphenyl)benzimidazol-1-yl]ethanol is sourced from PubChem (CID 143078917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).