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

C32H33F2N3O2 — CID 162121902

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

(E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide (PubChem CID 162121902) has the molecular formula C32H33F2N3O2 and a molecular weight of 529.63 g/mol. Its IUPAC name is (E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide
• PubChem CID: 162121902
• Molecular Formula: C32H33F2N3O2
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: (E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide
• SMILES: CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)c(F)c1)c1ccc2n[nH]c(F)c2c1)c1ccccc1
• InChI: InChI=1S/C32H33F2N3O2/c1-4-25(22-12-8-7-9-13-22)31(23-15-17-28-26(20-23)32(34)36-35-28)24-16-18-29(27(33)21-24)39-19-11-6-5-10-14-30(38)37(2)3/h7-10,12-18,20-21H,4-6,11,19H2,1-3H3,(H,35,36)/b14-10+,31-25-
• InChIKey: ZHNGEJUHFCJGAI-NTRMOGFASA-N
• XLogP: 7.40
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide?

The IUPAC name of (E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide (CID 162121902) is (E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide.

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

The canonical SMILES for (E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide is CC/C(=C(/c1ccc(OCCCC/C=C/C(=O)N(C)C)c(F)c1)c1ccc2n[nH]c(F)c2c1)c1ccccc1.

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

The InChIKey is ZHNGEJUHFCJGAI-NTRMOGFASA-N. The full InChI is InChI=1S/C32H33F2N3O2/c1-4-25(22-12-8-7-9-13-22)31(23-15-17-28-26(20-23)32(34)36-35-28)24-16-18-29(27(33)21-24)39-19-11-6-5-10-14-30(38)37(2)3/h7-10,12-18,20-21H,4-6,11,19H2,1-3H3,(H,35,36)/b14-10+,31-25-.

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

(E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide has a molecular weight of 529.63 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[2-fluoro-4-[(Z)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylhept-2-enamide is sourced from PubChem (CID 162121902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).