[4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid

C23H27IN2O6 — CID 129073303

About [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid

[4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 129073303) has the molecular formula C23H27IN2O6 and a molecular weight of 554.38 g/mol. Its IUPAC name is [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 129073303
• Molecular Formula: C23H27IN2O6
• Molecular Weight: 554.38 g/mol
• Exact Mass: 554.09
• IUPAC Name: [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CC(C(=O)NC(=O)OC(C)(C)C)N(Cc1ccc(OCc2cccc(I)c2)cc1)C(=O)O
• InChI: InChI=1S/C23H27IN2O6/c1-15(20(27)25-21(28)32-23(2,3)4)26(22(29)30)13-16-8-10-19(11-9-16)31-14-17-6-5-7-18(24)12-17/h5-12,15H,13-14H2,1-4H3,(H,29,30)(H,25,27,28)
• InChIKey: DINOULOAHDITPE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.38
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid (CID 129073303) is [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid is CC(C(=O)NC(=O)OC(C)(C)C)N(Cc1ccc(OCc2cccc(I)c2)cc1)C(=O)O.

What is the InChIKey of [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is DINOULOAHDITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN2O6/c1-15(20(27)25-21(28)32-23(2,3)4)26(22(29)30)13-16-8-10-19(11-9-16)31-14-17-6-5-7-18(24)12-17/h5-12,15H,13-14H2,1-4H3,(H,29,30)(H,25,27,28).

What are the key properties of [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid?

[4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 554.38 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-iodophenyl)methoxy]phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 129073303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).