1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid

C23H23F2NO4 — CID 71660327

IUPAC1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C23H23F2NO4/c24-19-5-1-3-17(14-19)22(27)21-7-6-20(25)13-16(21)8-11-30-12-10-26-9-2-4-18(15-26)23(28)29/h1,3,5-8,11,13-14,18H,2,4,9-10,12,15H2,(H,28,29)/b11-8+
InChIKeyIWCMUJAARSRKPV-DHZHZOJOSA-N
MW415.44 g/mol
LogP3.98
Rot. Bonds8

About 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid

1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 71660327) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID71660327
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1
InChIInChI=1S/C23H23F2NO4/c24-19-5-1-3-17(14-19)22(27)21-7-6-20(25)13-16(21)8-11-30-12-10-26-9-2-4-18(15-26)23(28)29/h1,3,5-8,11,13-14,18H,2,4,9-10,12,15H2,(H,28,29)/b11-8+
InChIKeyIWCMUJAARSRKPV-DHZHZOJOSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid (CID 71660327) is 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid is O=C(c1cccc(F)c1)c1ccc(F)cc1/C=C/OCCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is IWCMUJAARSRKPV-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23F2NO4/c24-19-5-1-3-17(14-19)22(27)21-7-6-20(25)13-16(21)8-11-30-12-10-26-9-2-4-18(15-26)23(28)29/h1,3,5-8,11,13-14,18H,2,4,9-10,12,15H2,(H,28,29)/b11-8+.
What are the key properties of 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-[5-fluoro-2-(3-fluorobenzoyl)phenyl]ethenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 71660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).