N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide

C22H17BrClFN2O3 — CID 94846730

IUPACN-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(Cl)c2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H17BrClFN2O3/c1-29-20-10-15(12-26-27-22(28)16-3-2-4-17(24)11-16)9-19(23)21(20)30-13-14-5-7-18(25)8-6-14/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyBBBHIWLWPQOLKU-ZRGSRPPYSA-N
MW491.74 g/mol
LogP5.59
Rot. Bonds7

About N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide

N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide (PubChem CID 94846730) has the molecular formula C22H17BrClFN2O3 and a molecular weight of 491.74 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
PubChem CID94846730
Molecular FormulaC22H17BrClFN2O3
Molecular Weight491.74 g/mol
Exact Mass490.01
IUPAC NameN-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(Cl)c2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H17BrClFN2O3/c1-29-20-10-15(12-26-27-22(28)16-3-2-4-17(24)11-16)9-19(23)21(20)30-13-14-5-7-18(25)8-6-14/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyBBBHIWLWPQOLKU-ZRGSRPPYSA-N
XLogP5.59
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 55.59
H-Bond Donors ≤ 51
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

N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 3661870
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide
CID 126274414
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2370993
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide (CID 94846730) is N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide is COc1cc(/C=N\NC(=O)c2cccc(Cl)c2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide?
The InChIKey is BBBHIWLWPQOLKU-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H17BrClFN2O3/c1-29-20-10-15(12-26-27-22(28)16-3-2-4-17(24)11-16)9-19(23)21(20)30-13-14-5-7-18(25)8-6-14/h2-12H,13H2,1H3,(H,27,28)/b26-12-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide?
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide has a molecular weight of 491.74 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide is sourced from PubChem (CID 94846730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).