N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide

C17H16BrFN2O3 — CID 9016730

IUPACN-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C17H16BrFN2O3/c1-3-24-15-9-11(8-14(18)16(15)23-2)10-20-21-17(22)12-4-6-13(19)7-5-12/h4-10H,3H2,1-2H3,(H,21,22)/b20-10-
InChIKeyOTSXXKKLVJDOSZ-JMIUGGIZSA-N
MW395.23 g/mol
LogP3.76
Rot. Bonds6

About N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide

N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide (PubChem CID 9016730) has the molecular formula C17H16BrFN2O3 and a molecular weight of 395.23 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
PubChem CID9016730
Molecular FormulaC17H16BrFN2O3
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC NameN-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(F)cc2)cc(Br)c1OC
InChIInChI=1S/C17H16BrFN2O3/c1-3-24-15-9-11(8-14(18)16(15)23-2)10-20-21-17(22)12-4-6-13(19)7-5-12/h4-10H,3H2,1-2H3,(H,21,22)/b20-10-
InChIKeyOTSXXKKLVJDOSZ-JMIUGGIZSA-N
XLogP3.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 53.76
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-[1-[2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3562687
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945521
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
N'-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120919
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide (CID 9016730) is N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide is CCOc1cc(/C=N\NC(=O)c2ccc(F)cc2)cc(Br)c1OC.
What is the InChIKey of N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide?
The InChIKey is OTSXXKKLVJDOSZ-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c1-3-24-15-9-11(8-14(18)16(15)23-2)10-20-21-17(22)12-4-6-13(19)7-5-12/h4-10H,3H2,1-2H3,(H,21,22)/b20-10-.
What are the key properties of N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide?
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide has a molecular weight of 395.23 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 9016730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).