2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide

C35H26BrClN4O3 — CID 6138931

IUPAC2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide
SMILESCCOc1ccc2cc(/C=N\NC(=O)COc3ccc(-c4cc(-c5ccccc5)c5cc(Br)ccc5n4)cc3)c(Cl)nc2c1
InChIInChI=1S/C35H26BrClN4O3/c1-2-43-28-14-10-24-16-25(35(37)40-32(24)18-28)20-38-41-34(42)21-44-27-12-8-23(9-13-27)33-19-29(22-6-4-3-5-7-22)30-17-26(36)11-15-31(30)39-33/h3-20H,2,21H2,1H3,(H,41,42)/b38-20-
InChIKeyTZRZQQDMMQLDCK-KWQVAVEISA-N
MW665.98 g/mol
LogP8.46
Rot. Bonds9

About 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide

2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide (PubChem CID 6138931) has the molecular formula C35H26BrClN4O3 and a molecular weight of 665.98 g/mol. Its IUPAC name is 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide
PubChem CID6138931
Molecular FormulaC35H26BrClN4O3
Molecular Weight665.98 g/mol
Exact Mass664.09
IUPAC Name2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide
SMILESCCOc1ccc2cc(/C=N\NC(=O)COc3ccc(-c4cc(-c5ccccc5)c5cc(Br)ccc5n4)cc3)c(Cl)nc2c1
InChIInChI=1S/C35H26BrClN4O3/c1-2-43-28-14-10-24-16-25(35(37)40-32(24)18-28)20-38-41-34(42)21-44-27-12-8-23(9-13-27)33-19-29(22-6-4-3-5-7-22)30-17-26(36)11-15-31(30)39-33/h3-20H,2,21H2,1H3,(H,41,42)/b38-20-
InChIKeyTZRZQQDMMQLDCK-KWQVAVEISA-N
XLogP8.46
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.98
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 6248355
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide
CID 3701073
2-[4-(6-chloro-4-phenylquinolin-2-yl)phenoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6883884
2-[4-(6-chloro-4-phenylquinolin-2-yl)phenoxy]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 75361373
N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590241
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 6028352
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135643946
N-[(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]-6-methyl-4-phenylquinazolin-2-amine
CID 2830444
N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 4260574
2-(4-bromophenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190726
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 1377609

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide (CID 6138931) is 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide is CCOc1ccc2cc(/C=N\NC(=O)COc3ccc(-c4cc(-c5ccccc5)c5cc(Br)ccc5n4)cc3)c(Cl)nc2c1.
What is the InChIKey of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide?
The InChIKey is TZRZQQDMMQLDCK-KWQVAVEISA-N. The full InChI is InChI=1S/C35H26BrClN4O3/c1-2-43-28-14-10-24-16-25(35(37)40-32(24)18-28)20-38-41-34(42)21-44-27-12-8-23(9-13-27)33-19-29(22-6-4-3-5-7-22)30-17-26(36)11-15-31(30)39-33/h3-20H,2,21H2,1H3,(H,41,42)/b38-20-.
What are the key properties of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide?
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide has a molecular weight of 665.98 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 6138931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).