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

C25H24FNO3 — CID 126508719

IUPAC4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccccc1F
InChIInChI=1S/C25H24FNO3/c1-2-3-8-24(28)27(23-7-5-4-6-22(23)26)17-18-9-11-19(12-10-18)20-13-15-21(16-14-20)25(29)30/h4-7,9-16H,2-3,8,17H2,1H3,(H,29,30)
InChIKeyGYXUJXUADVNTGO-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.91
Rot. Bonds8

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

4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 126508719) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID126508719
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccccc1F
InChIInChI=1S/C25H24FNO3/c1-2-3-8-24(28)27(23-7-5-4-6-22(23)26)17-18-9-11-19(12-10-18)20-13-15-21(16-14-20)25(29)30/h4-7,9-16H,2-3,8,17H2,1H3,(H,29,30)
InChIKeyGYXUJXUADVNTGO-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 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 126508719) is 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccccc1F.
What is the InChIKey of 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is GYXUJXUADVNTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-2-3-8-24(28)27(23-7-5-4-6-22(23)26)17-18-9-11-19(12-10-18)20-13-15-21(16-14-20)25(29)30/h4-7,9-16H,2-3,8,17H2,1H3,(H,29,30).
What are the key properties of 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
4-[4-[(2-fluoro-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 4-[4-[(2-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 126508719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).