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

C28H23BrN2O2 — CID 135441445

IUPAC(3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(Br)cc2)C2=C(CCCC2=O)N/1c1ccccc1
InChIInChI=1S/C28H23BrN2O2/c29-20-16-14-18(15-17-20)24-25-22(12-7-13-23(25)32)31(21-10-5-2-6-11-21)28(30)26(24)27(33)19-8-3-1-4-9-19/h1-6,8-11,14-17,24,30,33H,7,12-13H2/b27-26+,30-28-
InChIKeyOYJVOQQNGIUOBI-LXWBOPCWSA-N
MW499.41 g/mol
LogP7.01
Rot. Bonds3

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

(3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135441445) has the molecular formula C28H23BrN2O2 and a molecular weight of 499.41 g/mol. Its IUPAC name is (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135441445
Molecular FormulaC28H23BrN2O2
Molecular Weight499.41 g/mol
Exact Mass498.09
IUPAC Name(3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(Br)cc2)C2=C(CCCC2=O)N/1c1ccccc1
InChIInChI=1S/C28H23BrN2O2/c29-20-16-14-18(15-17-20)24-25-22(12-7-13-23(25)32)31(21-10-5-2-6-11-21)28(30)26(24)27(33)19-8-3-1-4-9-19/h1-6,8-11,14-17,24,30,33H,7,12-13H2/b27-26+,30-28-
InChIKeyOYJVOQQNGIUOBI-LXWBOPCWSA-N
XLogP7.01
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one (CID 135441445) is (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc(Br)cc2)C2=C(CCCC2=O)N/1c1ccccc1.
What is the InChIKey of (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is OYJVOQQNGIUOBI-LXWBOPCWSA-N. The full InChI is InChI=1S/C28H23BrN2O2/c29-20-16-14-18(15-17-20)24-25-22(12-7-13-23(25)32)31(21-10-5-2-6-11-21)28(30)26(24)27(33)19-8-3-1-4-9-19/h1-6,8-11,14-17,24,30,33H,7,12-13H2/b27-26+,30-28-.
What are the key properties of (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 499.41 g/mol, XLogP of 7.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135441445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).