N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C25H21N3O3 — CID 135519152

IUPACN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1O
InChIInChI=1S/C25H21N3O3/c1-2-31-24-14-17(12-13-23(24)29)16-26-28-25(30)20-15-22(18-8-4-3-5-9-18)27-21-11-7-6-10-19(20)21/h3-16,29H,2H2,1H3,(H,28,30)/b26-16+
InChIKeyVAGDXIGJDOTJTL-WGOQTCKBSA-N
MW411.46 g/mol
LogP4.77
Rot. Bonds6

About N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 135519152) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID135519152
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC NameN-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1O
InChIInChI=1S/C25H21N3O3/c1-2-31-24-14-17(12-13-23(24)29)16-26-28-25(30)20-15-22(18-8-4-3-5-9-18)27-21-11-7-6-10-19(20)21/h3-16,29H,2H2,1H3,(H,28,30)/b26-16+
InChIKeyVAGDXIGJDOTJTL-WGOQTCKBSA-N
XLogP4.77
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 135519152) is N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1O.
What is the InChIKey of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is VAGDXIGJDOTJTL-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-31-24-14-17(12-13-23(24)29)16-26-28-25(30)20-15-22(18-8-4-3-5-9-18)27-21-11-7-6-10-19(20)21/h3-16,29H,2H2,1H3,(H,28,30)/b26-16+.
What are the key properties of N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 135519152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).