(E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide

C31H32FN3O3 — CID 159085562

About (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide

(E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide (PubChem CID 159085562) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
• PubChem CID: 159085562
• Molecular Formula: C31H32FN3O3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.24
• IUPAC Name: (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
• SMILES: CNC(=O)/C=C/CCCCOc1ccc(C(=C(CCO)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1
• InChI: InChI=1S/C31H32FN3O3/c1-33-29(37)11-7-2-3-8-20-38-25-15-12-23(13-16-25)30(26(18-19-36)22-9-5-4-6-10-22)24-14-17-28-27(21-24)31(32)35-34-28/h4-7,9-17,21,36H,2-3,8,18-20H2,1H3,(H,33,37)(H,34,35)/b11-7+,30-26?
• InChIKey: GZNZAABBFHNMMV-XXBZAOMOSA-N
• XLogP: 5.89
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?

The IUPAC name of (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide (CID 159085562) is (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide.

What is the SMILES notation for (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?

The canonical SMILES for (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide is CNC(=O)/C=C/CCCCOc1ccc(C(=C(CCO)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1.

What is the InChIKey of (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?

The InChIKey is GZNZAABBFHNMMV-XXBZAOMOSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-33-29(37)11-7-2-3-8-20-38-25-15-12-23(13-16-25)30(26(18-19-36)22-9-5-4-6-10-22)24-14-17-28-27(21-24)31(32)35-34-28/h4-7,9-17,21,36H,2-3,8,18-20H2,1H3,(H,33,37)(H,34,35)/b11-7+,30-26?.

What are the key properties of (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?

(E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide has a molecular weight of 513.61 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[1-(3-fluoro-2H-indazol-5-yl)-4-hydroxy-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide is sourced from PubChem (CID 159085562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).