3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one

C29H26ClIN4O5 — CID 91428908

About 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one

3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one (PubChem CID 91428908) has the molecular formula C29H26ClIN4O5 and a molecular weight of 672.91 g/mol. Its IUPAC name is 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one
• PubChem CID: 91428908
• Molecular Formula: C29H26ClIN4O5
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.06
• IUPAC Name: 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one
• SMILES: O=c1[nH]c(-c2ccc(OC[C@H](O)CO)cc2)c(O)n1[C@H](Cc1ccccc1)c1ncc(-c2ccc(I)cc2Cl)[nH]1
• InChI: InChI=1S/C29H26ClIN4O5/c30-23-13-19(31)8-11-22(23)24-14-32-27(33-24)25(12-17-4-2-1-3-5-17)35-28(38)26(34-29(35)39)18-6-9-21(10-7-18)40-16-20(37)15-36/h1-11,13-14,20,25,36-38H,12,15-16H2,(H,32,33)(H,34,39)/t20-,25-/m1/s1
• InChIKey: DIJBDKCFWARGOK-CJFMBICVSA-N
• XLogP: 4.76
• TPSA: 136.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one?

The IUPAC name of 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one (CID 91428908) is 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one.

What is the SMILES notation for 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one?

The canonical SMILES for 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one is O=c1[nH]c(-c2ccc(OC[C@H](O)CO)cc2)c(O)n1[C@H](Cc1ccccc1)c1ncc(-c2ccc(I)cc2Cl)[nH]1.

What is the InChIKey of 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one?

The InChIKey is DIJBDKCFWARGOK-CJFMBICVSA-N. The full InChI is InChI=1S/C29H26ClIN4O5/c30-23-13-19(31)8-11-22(23)24-14-32-27(33-24)25(12-17-4-2-1-3-5-17)35-28(38)26(34-29(35)39)18-6-9-21(10-7-18)40-16-20(37)15-36/h1-11,13-14,20,25,36-38H,12,15-16H2,(H,32,33)(H,34,39)/t20-,25-/m1/s1.

What are the key properties of 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one?

3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one has a molecular weight of 672.91 g/mol, XLogP of 4.76, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[5-(2-chloro-4-iodophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-5-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one is sourced from PubChem (CID 91428908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).