(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide

C23H28Br3N3O5 — CID 172928324

About (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide

(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide (PubChem CID 172928324) has the molecular formula C23H28Br3N3O5 and a molecular weight of 666.21 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide.

Molecular Properties

• Compound Name: (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide
• PubChem CID: 172928324
• Molecular Formula: C23H28Br3N3O5
• Molecular Weight: 666.21 g/mol
• Exact Mass: 662.96
• IUPAC Name: (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide
• SMILES: COc1ccc(C/C(=N\O)C(=O)NC[C@H](O)c2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br
• InChI: InChI=1S/C23H28Br3N3O5/c1-29(2)7-4-8-34-22-17(25)11-15(12-18(22)26)20(30)13-27-23(31)19(28-32)10-14-5-6-21(33-3)16(24)9-14/h5-6,9,11-12,20,30,32H,4,7-8,10,13H2,1-3H3,(H,27,31)/b28-19+/t20-/m0/s1
• InChIKey: FZBQAWDXVQGOIC-GBZINIMXSA-N
• XLogP: 4.54
• TPSA: 103.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.21
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide?

The IUPAC name of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide (CID 172928324) is (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide.

What is the SMILES notation for (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide?

The canonical SMILES for (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide is COc1ccc(C/C(=N\O)C(=O)NC[C@H](O)c2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br.

What is the InChIKey of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide?

The InChIKey is FZBQAWDXVQGOIC-GBZINIMXSA-N. The full InChI is InChI=1S/C23H28Br3N3O5/c1-29(2)7-4-8-34-22-17(25)11-15(12-18(22)26)20(30)13-27-23(31)19(28-32)10-14-5-6-21(33-3)16(24)9-14/h5-6,9,11-12,20,30,32H,4,7-8,10,13H2,1-3H3,(H,27,31)/b28-19+/t20-/m0/s1.

What are the key properties of (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide?

(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide has a molecular weight of 666.21 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2R)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 172928324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).