4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate

C23H28FNO3 — CID 10178151

IUPAC4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate
SMILESO=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C23H28FNO3/c24-21-10-6-9-20(17-21)23(26)27-16-5-4-13-25-14-11-22(12-15-25)28-18-19-7-2-1-3-8-19/h1-3,6-10,17,22H,4-5,11-16,18H2
InChIKeyYJPYLKLJKPTNBQ-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.44
Rot. Bonds9

About 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate

4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate (PubChem CID 10178151) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate.

Molecular Properties

Compound Name4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate
PubChem CID10178151
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate
SMILESO=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(F)c1
InChIInChI=1S/C23H28FNO3/c24-21-10-6-9-20(17-21)23(26)27-16-5-4-13-25-14-11-22(12-15-25)28-18-19-7-2-1-3-8-19/h1-3,6-10,17,22H,4-5,11-16,18H2
InChIKeyYJPYLKLJKPTNBQ-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate?
The IUPAC name of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate (CID 10178151) is 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate.
What is the SMILES notation for 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate?
The canonical SMILES for 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate is O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(F)c1.
What is the InChIKey of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate?
The InChIKey is YJPYLKLJKPTNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c24-21-10-6-9-20(17-21)23(26)27-16-5-4-13-25-14-11-22(12-15-25)28-18-19-7-2-1-3-8-19/h1-3,6-10,17,22H,4-5,11-16,18H2.
What are the key properties of 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate?
4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate has a molecular weight of 385.48 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxypiperidin-1-yl)butyl 3-fluorobenzoate is sourced from PubChem (CID 10178151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).