2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid

C34H43FN2O7 — CID 68501610

About 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid

2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid (PubChem CID 68501610) has the molecular formula C34H43FN2O7 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid
• PubChem CID: 68501610
• Molecular Formula: C34H43FN2O7
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.31
• IUPAC Name: 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCNCC2OCCOc2ccc(F)cc2CCN(C)C(=O)O)cc1
• InChI: InChI=1S/C34H43FN2O7/c1-37(34(38)39)17-15-26-22-28(35)10-13-32(26)43-20-21-44-33-23-36-16-14-30(33)25-8-11-29(12-9-25)42-19-5-18-41-24-27-6-3-4-7-31(27)40-2/h3-4,6-13,22,30,33,36H,5,14-21,23-24H2,1-2H3,(H,38,39)
• InChIKey: JDCDJVLDNXDSHP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid?

The IUPAC name of 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid (CID 68501610) is 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid is COc1ccccc1COCCCOc1ccc(C2CCNCC2OCCOc2ccc(F)cc2CCN(C)C(=O)O)cc1.

What is the InChIKey of 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid?

The InChIKey is JDCDJVLDNXDSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O7/c1-37(34(38)39)17-15-26-22-28(35)10-13-32(26)43-20-21-44-33-23-36-16-14-30(33)25-8-11-29(12-9-25)42-19-5-18-41-24-27-6-3-4-7-31(27)40-2/h3-4,6-13,22,30,33,36H,5,14-21,23-24H2,1-2H3,(H,38,39).

What are the key properties of 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid?

2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid has a molecular weight of 610.72 g/mol, XLogP of 5.51, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl-methylcarbamic acid is sourced from PubChem (CID 68501610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).