2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid

C38H37I2NO6 — CID 162256169

About 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid

2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid (PubChem CID 162256169) has the molecular formula C38H37I2NO6 and a molecular weight of 857.52 g/mol. Its IUPAC name is 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid
• PubChem CID: 162256169
• Molecular Formula: C38H37I2NO6
• Molecular Weight: 857.52 g/mol
• Exact Mass: 857.07
• IUPAC Name: 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid
• SMILES: C.C.Cc1ccc(C#Cc2cccc(C#Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2C(=O)O)cc1.O=C(O)c1c(I)cccc1I
• InChI: InChI=1S/C29H25NO4.C7H4I2O2.2CH4/c1-20-8-10-21(11-9-20)12-16-23-6-5-7-24(26(23)27(31)32)17-13-22-14-18-25(19-15-22)30-28(33)34-29(2,3)4;8-4-2-1-3-5(9)6(4)7(10)11;;/h5-11,14-15,18-19H,1-4H3,(H,30,33)(H,31,32);1-3H,(H,10,11);2*1H4
• InChIKey: ZYPWEYCFKVQXDA-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.52
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid?

The IUPAC name of 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid (CID 162256169) is 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid.

What is the SMILES notation for 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid?

The canonical SMILES for 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid is C.C.Cc1ccc(C#Cc2cccc(C#Cc3ccc(NC(=O)OC(C)(C)C)cc3)c2C(=O)O)cc1.O=C(O)c1c(I)cccc1I.

What is the InChIKey of 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid?

The InChIKey is ZYPWEYCFKVQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4.C7H4I2O2.2CH4/c1-20-8-10-21(11-9-20)12-16-23-6-5-7-24(26(23)27(31)32)17-13-22-14-18-25(19-15-22)30-28(33)34-29(2,3)4;8-4-2-1-3-5(9)6(4)7(10)11;;/h5-11,14-15,18-19H,1-4H3,(H,30,33)(H,31,32);1-3H,(H,10,11);2*1H4.

What are the key properties of 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid?

2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid has a molecular weight of 857.52 g/mol, XLogP of 9.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodobenzoic acid;methane;2-[2-(4-methylphenyl)ethynyl]-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 162256169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).