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

C32H34FN3O2 — CID 157175212

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

(E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide (PubChem CID 157175212) has the molecular formula C32H34FN3O2 and a molecular weight of 511.64 g/mol. Its IUPAC name is (E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide.

Molecular Properties

• Compound Name: (E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
• PubChem CID: 157175212
• Molecular Formula: C32H34FN3O2
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.26
• IUPAC Name: (E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
• SMILES: CNC(=O)/C=C/CCCCOc1ccc(/C(=C(\c2ccccc2)C(C)C)c2ccc3n[nH]c(F)c3c2)cc1
• InChI: InChI=1S/C32H34FN3O2/c1-22(2)30(23-11-7-6-8-12-23)31(25-16-19-28-27(21-25)32(33)36-35-28)24-14-17-26(18-15-24)38-20-10-5-4-9-13-29(37)34-3/h6-9,11-19,21-22H,4-5,10,20H2,1-3H3,(H,34,37)(H,35,36)/b13-9+,31-30+
• InChIKey: ANXTWAOQFSEIIV-DCOKCWJWSA-N
• XLogP: 7.17
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
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-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide?

The IUPAC name of (E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide (CID 157175212) is (E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide.

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

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

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

The InChIKey is ANXTWAOQFSEIIV-DCOKCWJWSA-N. The full InChI is InChI=1S/C32H34FN3O2/c1-22(2)30(23-11-7-6-8-12-23)31(25-16-19-28-27(21-25)32(33)36-35-28)24-14-17-26(18-15-24)38-20-10-5-4-9-13-29(37)34-3/h6-9,11-19,21-22H,4-5,10,20H2,1-3H3,(H,34,37)(H,35,36)/b13-9+,31-30+.

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

(E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide has a molecular weight of 511.64 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-3-methyl-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide is sourced from PubChem (CID 157175212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).