N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide

C26H24FN3O2 — CID 139552114

IUPACN-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(/C=C/c2ccc(N3CCCC3)cc2)cc(F)c1O)c1ccccc1
InChIInChI=1S/C26H24FN3O2/c27-24-17-20(9-8-19-10-12-23(13-11-19)30-14-4-5-15-30)16-22(25(24)31)18-28-29-26(32)21-6-2-1-3-7-21/h1-3,6-13,16-18,31H,4-5,14-15H2,(H,29,32)/b9-8+,28-18+
InChIKeyMRMGRDXRGHVJNT-VJNPKJHNSA-N
MW429.50 g/mol
LogP5.07
Rot. Bonds6

About N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide

N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide (PubChem CID 139552114) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide
PubChem CID139552114
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC NameN-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(/C=C/c2ccc(N3CCCC3)cc2)cc(F)c1O)c1ccccc1
InChIInChI=1S/C26H24FN3O2/c27-24-17-20(9-8-19-10-12-23(13-11-19)30-14-4-5-15-30)16-22(25(24)31)18-28-29-26(32)21-6-2-1-3-7-21/h1-3,6-13,16-18,31H,4-5,14-15H2,(H,29,32)/b9-8+,28-18+
InChIKeyMRMGRDXRGHVJNT-VJNPKJHNSA-N
XLogP5.07
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)iminomethyl]-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
CID 175082266
N-[[3-fluoro-2-hydroxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]phenyl]methylideneamino]acetamide
CID 172812555
N-[(E)-1H-indol-3-ylmethylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818917
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
3-hydroxy-N-[(4-piperidin-1-ylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 4045679
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 6298230
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818924
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466047
amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate
CID 143217387
N-[(E)-(2,4-difluorophenyl)methylideneamino]benzamide
CID 6909478
2-hydroxy-2,2-diphenyl-N-[(4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 1281852

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide (CID 139552114) is N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1cc(/C=C/c2ccc(N3CCCC3)cc2)cc(F)c1O)c1ccccc1.
What is the InChIKey of N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide?
The InChIKey is MRMGRDXRGHVJNT-VJNPKJHNSA-N. The full InChI is InChI=1S/C26H24FN3O2/c27-24-17-20(9-8-19-10-12-23(13-11-19)30-14-4-5-15-30)16-22(25(24)31)18-28-29-26(32)21-6-2-1-3-7-21/h1-3,6-13,16-18,31H,4-5,14-15H2,(H,29,32)/b9-8+,28-18+.
What are the key properties of N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide?
N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide has a molecular weight of 429.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-fluoro-2-hydroxy-5-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 139552114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).