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

C28H23N3O4 — CID 135744793

IUPAC(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N/1c1ccccc1
InChIInChI=1S/C28H23N3O4/c29-28-26(27(33)19-8-3-1-4-9-19)24(18-14-16-21(17-15-18)31(34)35)25-22(12-7-13-23(25)32)30(28)20-10-5-2-6-11-20/h1-6,8-11,14-17,24,29,33H,7,12-13H2/b27-26+,29-28-
InChIKeyKZTUCXVVYNJVSZ-TZZNUMCQSA-N
MW465.51 g/mol
LogP6.15
Rot. Bonds4

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

(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135744793) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135744793
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N/1c1ccccc1
InChIInChI=1S/C28H23N3O4/c29-28-26(27(33)19-8-3-1-4-9-19)24(18-14-16-21(17-15-18)31(34)35)25-22(12-7-13-23(25)32)30(28)20-10-5-2-6-11-20/h1-6,8-11,14-17,24,29,33H,7,12-13H2/b27-26+,29-28-
InChIKeyKZTUCXVVYNJVSZ-TZZNUMCQSA-N
XLogP6.15
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one (CID 135744793) is (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N/1c1ccccc1.
What is the InChIKey of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is KZTUCXVVYNJVSZ-TZZNUMCQSA-N. The full InChI is InChI=1S/C28H23N3O4/c29-28-26(27(33)19-8-3-1-4-9-19)24(18-14-16-21(17-15-18)31(34)35)25-22(12-7-13-23(25)32)30(28)20-10-5-2-6-11-20/h1-6,8-11,14-17,24,29,33H,7,12-13H2/b27-26+,29-28-.
What are the key properties of (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 465.51 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-1-phenyl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135744793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).