11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione

C38H48FNO6 — CID 91303350

About 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione

11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione (PubChem CID 91303350) has the molecular formula C38H48FNO6 and a molecular weight of 633.80 g/mol. Its IUPAC name is 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione.

Molecular Properties

• Compound Name: 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione
• PubChem CID: 91303350
• Molecular Formula: C38H48FNO6
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.35
• IUPAC Name: 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione
• SMILES: COc1ccc(C(=O)CCCCC(=O)CCCC(CN2CCCC2)C(O)c2ccc(OCCCOc3ccc(F)cc3)cc2)cc1
• InChI: InChI=1S/C38H48FNO6/c1-44-34-18-12-29(13-19-34)37(42)11-3-2-9-33(41)10-6-8-31(28-40-24-4-5-25-40)38(43)30-14-20-35(21-15-30)45-26-7-27-46-36-22-16-32(39)17-23-36/h12-23,31,38,43H,2-11,24-28H2,1H3
• InChIKey: FJHJHOMHQWYEQW-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione?

The IUPAC name of 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione (CID 91303350) is 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione.

What is the SMILES notation for 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione?

The canonical SMILES for 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione is COc1ccc(C(=O)CCCCC(=O)CCCC(CN2CCCC2)C(O)c2ccc(OCCCOc3ccc(F)cc3)cc2)cc1.

What is the InChIKey of 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione?

The InChIKey is FJHJHOMHQWYEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FNO6/c1-44-34-18-12-29(13-19-34)37(42)11-3-2-9-33(41)10-6-8-31(28-40-24-4-5-25-40)38(43)30-14-20-35(21-15-30)45-26-7-27-46-36-22-16-32(39)17-23-36/h12-23,31,38,43H,2-11,24-28H2,1H3.

What are the key properties of 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione?

11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione has a molecular weight of 633.80 g/mol, XLogP of 7.61, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione is sourced from PubChem (CID 91303350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).