2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide

C25H21N3O3 — CID 135533594

IUPAC2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H21N3O3/c1-2-31-20-13-9-18(10-14-20)24-15-22(21-5-3-4-6-23(21)27-24)25(30)28-26-16-17-7-11-19(29)12-8-17/h3-16,29H,2H2,1H3,(H,28,30)/b26-16+
InChIKeyXMCBWOVVKKBEHQ-WGOQTCKBSA-N
MW411.46 g/mol
LogP4.77
Rot. Bonds6

About 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide

2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 135533594) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID135533594
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H21N3O3/c1-2-31-20-13-9-18(10-14-20)24-15-22(21-5-3-4-6-23(21)27-24)25(30)28-26-16-17-7-11-19(29)12-8-17/h3-16,29H,2H2,1H3,(H,28,30)/b26-16+
InChIKeyXMCBWOVVKKBEHQ-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 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide (CID 135533594) is 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is XMCBWOVVKKBEHQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-31-20-13-9-18(10-14-20)24-15-22(21-5-3-4-6-23(21)27-24)25(30)28-26-16-17-7-11-19(29)12-8-17/h3-16,29H,2H2,1H3,(H,28,30)/b26-16+.
What are the key properties of 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-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 2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 135533594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).