(3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

C28H22Br2N2O2 — CID 135482420

About (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

(3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135482420) has the molecular formula C28H22Br2N2O2 and a molecular weight of 578.30 g/mol. Its IUPAC name is (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135482420
• Molecular Formula: C28H22Br2N2O2
• Molecular Weight: 578.30 g/mol
• Exact Mass: 576.00
• IUPAC Name: (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(Br)cc2)C2=C(CCCC2=O)N/1c1cccc(Br)c1
• InChI: InChI=1S/C28H22Br2N2O2/c29-19-14-12-17(13-15-19)24-25-22(10-5-11-23(25)33)32(21-9-4-8-20(30)16-21)28(31)26(24)27(34)18-6-2-1-3-7-18/h1-4,6-9,12-16,24,31,34H,5,10-11H2/b27-26+,31-28-
• InChIKey: JDWKTZNWQZDTJE-MJURHYRISA-N
• XLogP: 7.77
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.30
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 135482420) is (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(Br)cc2)C2=C(CCCC2=O)N/1c1cccc(Br)c1.

What is the InChIKey of (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is JDWKTZNWQZDTJE-MJURHYRISA-N. The full InChI is InChI=1S/C28H22Br2N2O2/c29-19-14-12-17(13-15-19)24-25-22(10-5-11-23(25)33)32(21-9-4-8-20(30)16-21)28(31)26(24)27(34)18-6-2-1-3-7-18/h1-4,6-9,12-16,24,31,34H,5,10-11H2/b27-26+,31-28-.

What are the key properties of (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

(3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 578.30 g/mol, XLogP of 7.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-(3-bromophenyl)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).