4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide

C25H25FN2O4 — CID 135613550

IUPAC4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
SMILESCCOc1ccc(OCc2ccc(C(=O)N/N=C(\CC)c3cc(F)ccc3O)cc2)cc1
InChIInChI=1S/C25H25FN2O4/c1-3-23(22-15-19(26)9-14-24(22)29)27-28-25(30)18-7-5-17(6-8-18)16-32-21-12-10-20(11-13-21)31-4-2/h5-15,29H,3-4,16H2,1-2H3,(H,28,30)/b27-23+
InChIKeyPVPRIKHEAWWIBM-SLEBQGDGSA-N
MW436.48 g/mol
LogP5.05
Rot. Bonds9

About 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide

4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide (PubChem CID 135613550) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
PubChem CID135613550
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
SMILESCCOc1ccc(OCc2ccc(C(=O)N/N=C(\CC)c3cc(F)ccc3O)cc2)cc1
InChIInChI=1S/C25H25FN2O4/c1-3-23(22-15-19(26)9-14-24(22)29)27-28-25(30)18-7-5-17(6-8-18)16-32-21-12-10-20(11-13-21)31-4-2/h5-15,29H,3-4,16H2,1-2H3,(H,28,30)/b27-23+
InChIKeyPVPRIKHEAWWIBM-SLEBQGDGSA-N
XLogP5.05
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-ethyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135673781
4-ethoxy-N-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]benzamide
CID 135577280
4-tert-butyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135614080
2-(4-ethylphenoxy)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]acetamide
CID 135575981
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
CID 135752121
N-[1-(4-hydroxyphenyl)propylideneamino]-4-phenylmethoxybenzamide
CID 4933037
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 3988211
4-ethoxy-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzenesulfonamide
CID 135678808
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-4-[(4-ethoxyphenoxy)methyl]benzamide
CID 135842175
N-[1-(2-hydroxyphenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933076
4-chloro-N-[(E)-1-(2,5-dihydroxyphenyl)propylideneamino]benzamide
CID 135621561
N-(pentan-3-ylideneamino)-4-(phenoxymethyl)benzamide
CID 8518193

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide?
The IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide (CID 135613550) is 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide.
What is the SMILES notation for 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide?
The canonical SMILES for 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide is CCOc1ccc(OCc2ccc(C(=O)N/N=C(\CC)c3cc(F)ccc3O)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide?
The InChIKey is PVPRIKHEAWWIBM-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-3-23(22-15-19(26)9-14-24(22)29)27-28-25(30)18-7-5-17(6-8-18)16-32-21-12-10-20(11-13-21)31-4-2/h5-15,29H,3-4,16H2,1-2H3,(H,28,30)/b27-23+.
What are the key properties of 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide?
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide has a molecular weight of 436.48 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide is sourced from PubChem (CID 135613550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).