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

C25H24FNO3 — CID 162660119

IUPAC4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H24FNO3/c1-2-3-9-24(28)27(21-7-5-4-6-8-21)17-18-10-12-19(13-11-18)23-16-20(26)14-15-22(23)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30)
InChIKeyJVOIUOCMDKVAFI-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.91
Rot. Bonds8

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

4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162660119) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162660119
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H24FNO3/c1-2-3-9-24(28)27(21-7-5-4-6-8-21)17-18-10-12-19(13-11-18)23-16-20(26)14-15-22(23)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30)
InChIKeyJVOIUOCMDKVAFI-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-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162660119) is 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is JVOIUOCMDKVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-2-3-9-24(28)27(21-7-5-4-6-8-21)17-18-10-12-19(13-11-18)23-16-20(26)14-15-22(23)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30).
What are the key properties of 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
4-fluoro-2-[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 4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162660119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).