N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide

C23H20Br2FN3O3 — CID 126368738

IUPACN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20Br2FN3O3/c1-31-21-11-16(10-20(25)23(21)32-14-15-2-4-17(24)5-3-15)12-28-29-22(30)13-27-19-8-6-18(26)7-9-19/h2-12,27H,13-14H2,1H3,(H,29,30)/b28-12-
InChIKeyVBBYBDDJQLKJEE-NVJOKUIPSA-N
MW565.24 g/mol
LogP5.50
Rot. Bonds9

About N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide

N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide (PubChem CID 126368738) has the molecular formula C23H20Br2FN3O3 and a molecular weight of 565.24 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
PubChem CID126368738
Molecular FormulaC23H20Br2FN3O3
Molecular Weight565.24 g/mol
Exact Mass562.99
IUPAC NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESCOc1cc(/C=N\NC(=O)CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20Br2FN3O3/c1-31-21-11-16(10-20(25)23(21)32-14-15-2-4-17(24)5-3-15)12-28-29-22(30)13-27-19-8-6-18(26)7-9-19/h2-12,27H,13-14H2,1H3,(H,29,30)/b28-12-
InChIKeyVBBYBDDJQLKJEE-NVJOKUIPSA-N
XLogP5.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.24
LogP ≤ 55.50
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

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126370242
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126362656
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 126364183
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126237319
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 4533761
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 19659924

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide (CID 126368738) is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide is COc1cc(/C=N\NC(=O)CNc2ccc(F)cc2)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?
The InChIKey is VBBYBDDJQLKJEE-NVJOKUIPSA-N. The full InChI is InChI=1S/C23H20Br2FN3O3/c1-31-21-11-16(10-20(25)23(21)32-14-15-2-4-17(24)5-3-15)12-28-29-22(30)13-27-19-8-6-18(26)7-9-19/h2-12,27H,13-14H2,1H3,(H,29,30)/b28-12-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide?
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide has a molecular weight of 565.24 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide is sourced from PubChem (CID 126368738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).