3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid

C19H16I3NO6 — CID 89334749

About 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid

3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid (PubChem CID 89334749) has the molecular formula C19H16I3NO6 and a molecular weight of 735.05 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid
• PubChem CID: 89334749
• Molecular Formula: C19H16I3NO6
• Molecular Weight: 735.05 g/mol
• Exact Mass: 734.81
• IUPAC Name: 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid
• SMILES: C=C(C)OC(=O)NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C19H16I3NO6/c1-9(2)28-19(27)23-15(18(25)26)7-10-5-13(21)17(14(22)6-10)29-11-3-4-16(24)12(20)8-11/h3-6,8,15,24H,1,7H2,2H3,(H,23,27)(H,25,26)
• InChIKey: OGGLZRPEOBEIAA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.05
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid (CID 89334749) is 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid is C=C(C)OC(=O)NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O.

What is the InChIKey of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid?

The InChIKey is OGGLZRPEOBEIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16I3NO6/c1-9(2)28-19(27)23-15(18(25)26)7-10-5-13(21)17(14(22)6-10)29-11-3-4-16(24)12(20)8-11/h3-6,8,15,24H,1,7H2,2H3,(H,23,27)(H,25,26).

What are the key properties of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid?

3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid has a molecular weight of 735.05 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 89334749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).