2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid

C20H24I3O3- — CID 163757511

About 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid

2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid (PubChem CID 163757511) has the molecular formula C20H24I3O3- and a molecular weight of 693.12 g/mol. Its IUPAC name is 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid.

Molecular Properties

• Compound Name: 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
• PubChem CID: 163757511
• Molecular Formula: C20H24I3O3-
• Molecular Weight: 693.12 g/mol
• Exact Mass: 692.89
• IUPAC Name: 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
• SMILES: C=C(/C=C\C)CCc1cc(OC)c(C/C=C(/C)C[I-]I)c(I)c1C(=O)O
• InChI: InChI=1S/C20H24I3O3/c1-5-6-13(2)7-9-15-11-17(26-4)16(10-8-14(3)12-23-22)19(21)18(15)20(24)25/h5-6,8,11H,2,7,9-10,12H2,1,3-4H3,(H,24,25)/q-1/b6-5-,14-8-
• InChIKey: WOGIQHFGCPTMKM-DICXBPMKSA-N
• XLogP: 2.99
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.12
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?

The IUPAC name of 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid (CID 163757511) is 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid.

What is the SMILES notation for 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?

The canonical SMILES for 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid is C=C(/C=C\C)CCc1cc(OC)c(C/C=C(/C)C[I-]I)c(I)c1C(=O)O.

What is the InChIKey of 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?

The InChIKey is WOGIQHFGCPTMKM-DICXBPMKSA-N. The full InChI is InChI=1S/C20H24I3O3/c1-5-6-13(2)7-9-15-11-17(26-4)16(10-8-14(3)12-23-22)19(21)18(15)20(24)25/h5-6,8,11H,2,7,9-10,12H2,1,3-4H3,(H,24,25)/q-1/b6-5-,14-8-.

What are the key properties of 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?

2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid has a molecular weight of 693.12 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid is sourced from PubChem (CID 163757511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).