7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one

C34H38FN3O2 — CID 147416727

About 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one

7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one (PubChem CID 147416727) has the molecular formula C34H38FN3O2 and a molecular weight of 539.70 g/mol. Its IUPAC name is 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one.

Molecular Properties

• Compound Name: 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one
• PubChem CID: 147416727
• Molecular Formula: C34H38FN3O2
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.29
• IUPAC Name: 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one
• SMILES: CC/C(=C(/c1ccc(OCCCCCCC(=O)N2CCCC2)cc1)c1ccc2n[nH]c(F)c2c1)c1ccccc1
• InChI: InChI=1S/C34H38FN3O2/c1-2-29(25-12-6-5-7-13-25)33(27-17-20-31-30(24-27)34(35)37-36-31)26-15-18-28(19-16-26)40-23-11-4-3-8-14-32(39)38-21-9-10-22-38/h5-7,12-13,15-20,24H,2-4,8-11,14,21-23H2,1H3,(H,36,37)/b33-29+
• InChIKey: DRRHREIURDEHAB-XPXRSFDGSA-N
• XLogP: 8.02
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	8.02
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one?

The IUPAC name of 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one (CID 147416727) is 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one.

What is the SMILES notation for 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one?

The canonical SMILES for 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one is CC/C(=C(/c1ccc(OCCCCCCC(=O)N2CCCC2)cc1)c1ccc2n[nH]c(F)c2c1)c1ccccc1.

What is the InChIKey of 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one?

The InChIKey is DRRHREIURDEHAB-XPXRSFDGSA-N. The full InChI is InChI=1S/C34H38FN3O2/c1-2-29(25-12-6-5-7-13-25)33(27-17-20-31-30(24-27)34(35)37-36-31)26-15-18-28(19-16-26)40-23-11-4-3-8-14-32(39)38-21-9-10-22-38/h5-7,12-13,15-20,24H,2-4,8-11,14,21-23H2,1H3,(H,36,37)/b33-29+.

What are the key properties of 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one?

7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one has a molecular weight of 539.70 g/mol, XLogP of 8.02, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(E)-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-1-pyrrolidin-1-ylheptan-1-one is sourced from PubChem (CID 147416727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).