2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

C25H24FNO3 — CID 162667186

IUPAC2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1F)c1ccccc1
InChIInChI=1S/C25H24FNO3/c1-2-3-13-24(28)27(20-9-5-4-6-10-20)17-19-15-14-18(16-23(19)26)21-11-7-8-12-22(21)25(29)30/h4-12,14-16H,2-3,13,17H2,1H3,(H,29,30)
InChIKeyPCYDAJGMRGSEIZ-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.91
Rot. Bonds8

About 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162667186) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162667186
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1F)c1ccccc1
InChIInChI=1S/C25H24FNO3/c1-2-3-13-24(28)27(20-9-5-4-6-10-20)17-19-15-14-18(16-23(19)26)21-11-7-8-12-22(21)25(29)30/h4-12,14-16H,2-3,13,17H2,1H3,(H,29,30)
InChIKeyPCYDAJGMRGSEIZ-UHFFFAOYSA-N
XLogP5.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162667186) is 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1F)c1ccccc1.
What is the InChIKey of 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is PCYDAJGMRGSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-2-3-13-24(28)27(20-9-5-4-6-10-20)17-19-15-14-18(16-23(19)26)21-11-7-8-12-22(21)25(29)30/h4-12,14-16H,2-3,13,17H2,1H3,(H,29,30).
What are the key properties of 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 405.47 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162667186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).