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

C33H22BrClN4O2 — CID 6248355

IUPAC2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N/N=C\c1cc2ccccc2nc1Cl
InChIInChI=1S/C33H22BrClN4O2/c34-25-12-15-30-28(17-25)27(21-6-2-1-3-7-21)18-31(37-30)22-10-13-26(14-11-22)41-20-32(40)39-36-19-24-16-23-8-4-5-9-29(23)38-33(24)35/h1-19H,20H2,(H,39,40)/b36-19-
InChIKeyBSSIRZTXPGHPMV-WBIBEUCMSA-N
MW621.92 g/mol
LogP8.06
Rot. Bonds7

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

2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide (PubChem CID 6248355) has the molecular formula C33H22BrClN4O2 and a molecular weight of 621.92 g/mol. Its IUPAC name is 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
PubChem CID6248355
Molecular FormulaC33H22BrClN4O2
Molecular Weight621.92 g/mol
Exact Mass620.06
IUPAC Name2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N/N=C\c1cc2ccccc2nc1Cl
InChIInChI=1S/C33H22BrClN4O2/c34-25-12-15-30-28(17-25)27(21-6-2-1-3-7-21)18-31(37-30)22-10-13-26(14-11-22)41-20-32(40)39-36-19-24-16-23-8-4-5-9-29(23)38-33(24)35/h1-19H,20H2,(H,39,40)/b36-19-
InChIKeyBSSIRZTXPGHPMV-WBIBEUCMSA-N
XLogP8.06
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-7-ethoxyquinolin-3-yl)methylideneamino]acetamide
CID 6138931
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-(hexylideneamino)acetamide
CID 3701073
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-2-(4-propylphenoxy)acetamide
CID 6028352
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-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 1377609
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135643946
N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 6897391
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 4561292
N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9317040
N-[2-[(2E)-2-[(2-chloroquinolin-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 51061184

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide (CID 6248355) is 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide is O=C(COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1)N/N=C\c1cc2ccccc2nc1Cl.
What is the InChIKey of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
The InChIKey is BSSIRZTXPGHPMV-WBIBEUCMSA-N. The full InChI is InChI=1S/C33H22BrClN4O2/c34-25-12-15-30-28(17-25)27(21-6-2-1-3-7-21)18-31(37-30)22-10-13-26(14-11-22)41-20-32(40)39-36-19-24-16-23-8-4-5-9-29(23)38-33(24)35/h1-19H,20H2,(H,39,40)/b36-19-.
What are the key properties of 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide?
2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide has a molecular weight of 621.92 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-4-phenylquinolin-2-yl)phenoxy]-N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 6248355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).