3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide

C22H23Br2N3O3 — CID 50865756

IUPAC3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide
SMILESCOc1cc2c(cc1/C=N\NC(=O)c1cc(Br)cc(Br)c1O)C(C)=CC(C)(C)N2C
InChIInChI=1S/C22H23Br2N3O3/c1-12-10-22(2,3)27(4)18-9-19(30-5)13(6-15(12)18)11-25-26-21(29)16-7-14(23)8-17(24)20(16)28/h6-11,28H,1-5H3,(H,26,29)/b25-11-
InChIKeySJIRVTQEDVAYLC-GATIEOLUSA-N
MW537.25 g/mol
LogP5.32
Rot. Bonds4

About 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide

3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50865756) has the molecular formula C22H23Br2N3O3 and a molecular weight of 537.25 g/mol. Its IUPAC name is 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide
PubChem CID50865756
Molecular FormulaC22H23Br2N3O3
Molecular Weight537.25 g/mol
Exact Mass535.01
IUPAC Name3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide
SMILESCOc1cc2c(cc1/C=N\NC(=O)c1cc(Br)cc(Br)c1O)C(C)=CC(C)(C)N2C
InChIInChI=1S/C22H23Br2N3O3/c1-12-10-22(2,3)27(4)18-9-19(30-5)13(6-15(12)18)11-25-26-21(29)16-7-14(23)8-17(24)20(16)28/h6-11,28H,1-5H3,(H,26,29)/b25-11-
InChIKeySJIRVTQEDVAYLC-GATIEOLUSA-N
XLogP5.32
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.25
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50869708
2-(4-methoxyphenyl)sulfanyl-N-[(E)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]acetamide
CID 50866004
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-methoxybenzamide
CID 133170243
2-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133170034
5-bromo-2-methoxy-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868736
2-(2,4-dibromophenoxy)-N-[(E)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
CID 50869701
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxy-2-methylbenzamide
CID 137076884
N-[(E)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 50865918
4-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133169998
N-(4-methoxyphenyl)-1-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865705
3-hydroxy-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864727
4-methyl-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864674

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide?
The IUPAC name of 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide (CID 50865756) is 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide?
The canonical SMILES for 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide is COc1cc2c(cc1/C=N\NC(=O)c1cc(Br)cc(Br)c1O)C(C)=CC(C)(C)N2C.
What is the InChIKey of 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide?
The InChIKey is SJIRVTQEDVAYLC-GATIEOLUSA-N. The full InChI is InChI=1S/C22H23Br2N3O3/c1-12-10-22(2,3)27(4)18-9-19(30-5)13(6-15(12)18)11-25-26-21(29)16-7-14(23)8-17(24)20(16)28/h6-11,28H,1-5H3,(H,26,29)/b25-11-.
What are the key properties of 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide?
3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 537.25 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-hydroxy-N-[(Z)-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50865756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).