4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol

C30H34FNO2 — CID 121427056

About 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 121427056) has the molecular formula C30H34FNO2 and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol
• PubChem CID: 121427056
• Molecular Formula: C30H34FNO2
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.26
• IUPAC Name: 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OC[C@H](C)N2CC[C@@H](CF)C2)cc1)c1ccccc1
• InChI: InChI=1S/C30H34FNO2/c1-3-29(24-7-5-4-6-8-24)30(25-9-13-27(33)14-10-25)26-11-15-28(16-12-26)34-21-22(2)32-18-17-23(19-31)20-32/h4-16,22-23,33H,3,17-21H2,1-2H3/b30-29-/t22-,23-/m0/s1
• InChIKey: HTMHUDFOISDPJP-GYZHAWCMSA-N
• XLogP: 6.82
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The IUPAC name of 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 121427056) is 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol.

What is the SMILES notation for 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The canonical SMILES for 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol is CC/C(=C(\c1ccc(O)cc1)c1ccc(OC[C@H](C)N2CC[C@@H](CF)C2)cc1)c1ccccc1.

What is the InChIKey of 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The InChIKey is HTMHUDFOISDPJP-GYZHAWCMSA-N. The full InChI is InChI=1S/C30H34FNO2/c1-3-29(24-7-5-4-6-8-24)30(25-9-13-27(33)14-10-25)26-11-15-28(16-12-26)34-21-22(2)32-18-17-23(19-31)20-32/h4-16,22-23,33H,3,17-21H2,1-2H3/b30-29-/t22-,23-/m0/s1.

What are the key properties of 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol?

4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 459.61 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 121427056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).