6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide

C28H26BrN3O2 — CID 135647823

IUPAC6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide
SMILESC/C(=N/NC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H26BrN3O2/c1-17(18-5-9-20(10-6-18)28(2,3)4)31-32-27(34)24-16-26(19-7-12-22(33)13-8-19)30-25-14-11-21(29)15-23(24)25/h5-16,33H,1-4H3,(H,32,34)/b31-17-
InChIKeyLBQGEWCOWVIEJJ-LJUMEUDFSA-N
MW516.44 g/mol
LogP6.82
Rot. Bonds4

About 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide

6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide (PubChem CID 135647823) has the molecular formula C28H26BrN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide
PubChem CID135647823
Molecular FormulaC28H26BrN3O2
Molecular Weight516.44 g/mol
Exact Mass515.12
IUPAC Name6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide
SMILESC/C(=N/NC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H26BrN3O2/c1-17(18-5-9-20(10-6-18)28(2,3)4)31-32-27(34)24-16-26(19-7-12-22(33)13-8-19)30-25-14-11-21(29)15-23(24)25/h5-16,33H,1-4H3,(H,32,34)/b31-17-
InChIKeyLBQGEWCOWVIEJJ-LJUMEUDFSA-N
XLogP6.82
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-cyclopropyl-N-[1-(4-hydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 4671456
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
6-bromo-2-(4-tert-butylphenyl)-N-cyclooctylquinoline-4-carboxamide
CID 3361283
6-bromo-2-cyclopropyl-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6040283
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
N-[1-(4-chlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3563023
2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide
CID 41254108
5-bromo-2-hydroxy-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]benzamide
CID 135706744
2-(4-tert-butylphenyl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]quinoline-4-carboxamide
CID 4205609
N-[1-(4-bromophenyl)ethylideneamino]-4-hydroxybenzamide
CID 1274836
N-[1-(3,4-dichlorophenyl)ethylideneamino]-2-phenylquinoline-4-carboxamide
CID 3806436

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide (CID 135647823) is 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide is C/C(=N/NC(=O)c1cc(-c2ccc(O)cc2)nc2ccc(Br)cc12)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide?
The InChIKey is LBQGEWCOWVIEJJ-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H26BrN3O2/c1-17(18-5-9-20(10-6-18)28(2,3)4)31-32-27(34)24-16-26(19-7-12-22(33)13-8-19)30-25-14-11-21(29)15-23(24)25/h5-16,33H,1-4H3,(H,32,34)/b31-17-.
What are the key properties of 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide?
6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide has a molecular weight of 516.44 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(4-hydroxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 135647823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).