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

C31H29N3O6 — CID 135420238

IUPAC(3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cc(OC)ccc2OC)C2=C(CCCC2=O)N/1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H29N3O6/c1-18-7-9-19(10-8-18)30(36)29-27(23-17-22(39-2)15-16-26(23)40-3)28-24(5-4-6-25(28)35)33(31(29)32)20-11-13-21(14-12-20)34(37)38/h7-17,27,32,36H,4-6H2,1-3H3/b30-29+,32-31-
InChIKeySPJZXEYJQOZATE-PXNGOMMCSA-N
MW539.59 g/mol
LogP6.48
Rot. Bonds6

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

(3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135420238) has the molecular formula C31H29N3O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135420238
Molecular FormulaC31H29N3O6
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name(3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cc(OC)ccc2OC)C2=C(CCCC2=O)N/1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H29N3O6/c1-18-7-9-19(10-8-18)30(36)29-27(23-17-22(39-2)15-16-26(23)40-3)28-24(5-4-6-25(28)35)33(31(29)32)20-11-13-21(14-12-20)34(37)38/h7-17,27,32,36H,4-6H2,1-3H3/b30-29+,32-31-
InChIKeySPJZXEYJQOZATE-PXNGOMMCSA-N
XLogP6.48
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 135420238) is (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cc(OC)ccc2OC)C2=C(CCCC2=O)N/1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is SPJZXEYJQOZATE-PXNGOMMCSA-N. The full InChI is InChI=1S/C31H29N3O6/c1-18-7-9-19(10-8-18)30(36)29-27(23-17-22(39-2)15-16-26(23)40-3)28-24(5-4-6-25(28)35)33(31(29)32)20-11-13-21(14-12-20)34(37)38/h7-17,27,32,36H,4-6H2,1-3H3/b30-29+,32-31-.
What are the key properties of (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 539.59 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135420238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).