3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide

C35H32Br4N4O7 — CID 72656552

About 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide

3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide (PubChem CID 72656552) has the molecular formula C35H32Br4N4O7 and a molecular weight of 940.28 g/mol. Its IUPAC name is 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

• Compound Name: 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide
• PubChem CID: 72656552
• Molecular Formula: C35H32Br4N4O7
• Molecular Weight: 940.28 g/mol
• Exact Mass: 935.90
• IUPAC Name: 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide
• SMILES: Cc1ccc(CCNC(=O)C(Cc2cc(Br)c(O)c(-c3cc(CC(=NO)C(=O)NCCc4ccc(O)c(Br)c4)cc(Br)c3O)c2)=NO)cc1Br
• InChI: InChI=1S/C35H32Br4N4O7/c1-18-2-3-19(12-25(18)36)6-8-40-34(47)29(42-49)16-21-10-23(32(45)27(38)14-21)24-11-22(15-28(39)33(24)46)17-30(43-50)35(48)41-9-7-20-4-5-31(44)26(37)13-20/h2-5,10-15,44-46,49-50H,6-9,16-17H2,1H3,(H,40,47)(H,41,48)
• InChIKey: HXJJHLMDCLUCRA-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 184.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.28
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide?

The IUPAC name of 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide (CID 72656552) is 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide.

What is the SMILES notation for 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide?

The canonical SMILES for 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide is Cc1ccc(CCNC(=O)C(Cc2cc(Br)c(O)c(-c3cc(CC(=NO)C(=O)NCCc4ccc(O)c(Br)c4)cc(Br)c3O)c2)=NO)cc1Br.

What is the InChIKey of 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide?

The InChIKey is HXJJHLMDCLUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Br4N4O7/c1-18-2-3-19(12-25(18)36)6-8-40-34(47)29(42-49)16-21-10-23(32(45)27(38)14-21)24-11-22(15-28(39)33(24)46)17-30(43-50)35(48)41-9-7-20-4-5-31(44)26(37)13-20/h2-5,10-15,44-46,49-50H,6-9,16-17H2,1H3,(H,40,47)(H,41,48).

What are the key properties of 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide?

3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide has a molecular weight of 940.28 g/mol, XLogP of 7.29, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 72656552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).