(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide

C22H17BrI2N2O3 — CID 126147597

About (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide

(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide (PubChem CID 126147597) has the molecular formula C22H17BrI2N2O3 and a molecular weight of 691.10 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
• PubChem CID: 126147597
• Molecular Formula: C22H17BrI2N2O3
• Molecular Weight: 691.10 g/mol
• Exact Mass: 689.85
• IUPAC Name: (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
• SMILES: O=C(N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C22H17BrI2N2O3/c23-17-8-6-14(7-9-17)13-30-21-18(24)10-15(11-19(21)25)12-26-27-22(29)20(28)16-4-2-1-3-5-16/h1-12,20,28H,13H2,(H,27,29)/b26-12-/t20-/m0/s1
• InChIKey: NBQLXZRWCJUMBV-ZEJFDVOKSA-N
• XLogP: 5.42
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.10
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

The IUPAC name of (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide (CID 126147597) is (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide.

What is the SMILES notation for (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

The canonical SMILES for (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide is O=C(N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)[C@@H](O)c1ccccc1.

What is the InChIKey of (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

The InChIKey is NBQLXZRWCJUMBV-ZEJFDVOKSA-N. The full InChI is InChI=1S/C22H17BrI2N2O3/c23-17-8-6-14(7-9-17)13-30-21-18(24)10-15(11-19(21)25)12-26-27-22(29)20(28)16-4-2-1-3-5-16/h1-12,20,28H,13H2,(H,27,29)/b26-12-/t20-/m0/s1.

What are the key properties of (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide has a molecular weight of 691.10 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 126147597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).