4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid

C19H13F4I2NO6 — CID 153468007

About 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid

4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 153468007) has the molecular formula C19H13F4I2NO6 and a molecular weight of 681.11 g/mol. Its IUPAC name is 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid
• PubChem CID: 153468007
• Molecular Formula: C19H13F4I2NO6
• Molecular Weight: 681.11 g/mol
• Exact Mass: 680.88
• IUPAC Name: 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)Oc1c(F)c(F)c(C(=O)O)c(F)c1F
• InChI: InChI=1S/C19H13F4I2NO6/c1-19(2,3)32-18(30)26-14-7(4-6(24)5-8(14)25)17(29)31-15-12(22)10(20)9(16(27)28)11(21)13(15)23/h4-5H,1-3H3,(H,26,30)(H,27,28)
• InChIKey: UDLHLRYCVZDWAJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.11
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid?

The IUPAC name of 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid (CID 153468007) is 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid.

What is the SMILES notation for 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid?

The canonical SMILES for 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid is CC(C)(C)OC(=O)Nc1c(I)cc(I)cc1C(=O)Oc1c(F)c(F)c(C(=O)O)c(F)c1F.

What is the InChIKey of 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid?

The InChIKey is UDLHLRYCVZDWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4I2NO6/c1-19(2,3)32-18(30)26-14-7(4-6(24)5-8(14)25)17(29)31-15-12(22)10(20)9(16(27)28)11(21)13(15)23/h4-5H,1-3H3,(H,26,30)(H,27,28).

What are the key properties of 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid?

4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 681.11 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 153468007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).