3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid

C23H28FNO3 — CID 68881467

IUPAC3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid
SMILESO=C(O)c1cccc(F)c1CCCCN1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C23H28FNO3/c24-22-11-6-10-21(23(26)27)20(22)9-4-5-14-25-15-12-19(13-16-25)28-17-18-7-2-1-3-8-18/h1-3,6-8,10-11,19H,4-5,9,12-17H2,(H,26,27)
InChIKeyJLMHJGOSFBKORY-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.53
Rot. Bonds9

About 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid

3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid (PubChem CID 68881467) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid
PubChem CID68881467
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid
SMILESO=C(O)c1cccc(F)c1CCCCN1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C23H28FNO3/c24-22-11-6-10-21(23(26)27)20(22)9-4-5-14-25-15-12-19(13-16-25)28-17-18-7-2-1-3-8-18/h1-3,6-8,10-11,19H,4-5,9,12-17H2,(H,26,27)
InChIKeyJLMHJGOSFBKORY-UHFFFAOYSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)formamide;4-(4-phenylmethoxypiperidin-1-yl)butan-1-ol
CID 142235239
3-fluoro-2-pentylbenzoic acid
CID 173336327
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
1-[2-(4-fluorophenyl)sulfanylethyl]-4-phenylmethoxypiperidine
CID 112804427
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
2-[(4-phenylmethoxypiperidin-1-yl)methyl]isoindole-1,3-dione
CID 17416201
1-[(2-fluorophenyl)methoxy]-3-(4-phenylmethoxypiperidin-1-yl)propan-2-ol
CID 86913317
2-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzamide
CID 16895768
1-[2-(4-chlorophenyl)sulfonylethyl]-4-phenylmethoxypiperidine
CID 55470186
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
1-methyl-2-[(4-phenylmethoxypiperidin-1-yl)methyl]piperidine
CID 91843602

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid?
The IUPAC name of 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid (CID 68881467) is 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid is O=C(O)c1cccc(F)c1CCCCN1CCC(OCc2ccccc2)CC1.
What is the InChIKey of 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid?
The InChIKey is JLMHJGOSFBKORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c24-22-11-6-10-21(23(26)27)20(22)9-4-5-14-25-15-12-19(13-16-25)28-17-18-7-2-1-3-8-18/h1-3,6-8,10-11,19H,4-5,9,12-17H2,(H,26,27).
What are the key properties of 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid?
3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid has a molecular weight of 385.48 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(4-phenylmethoxypiperidin-1-yl)butyl]benzoic acid is sourced from PubChem (CID 68881467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).