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

C25H24FNO3 — CID 71254804

IUPAC4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C25H24FNO3/c1-2-3-7-24(28)27(23-6-4-5-22(26)16-23)17-18-8-10-19(11-9-18)20-12-14-21(15-13-20)25(29)30/h4-6,8-16H,2-3,7,17H2,1H3,(H,29,30)
InChIKeyULIQIXSXQQBMIA-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.91
Rot. Bonds8

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

4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 71254804) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID71254804
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1
InChIInChI=1S/C25H24FNO3/c1-2-3-7-24(28)27(23-6-4-5-22(26)16-23)17-18-8-10-19(11-9-18)20-12-14-21(15-13-20)25(29)30/h4-6,8-16H,2-3,7,17H2,1H3,(H,29,30)
InChIKeyULIQIXSXQQBMIA-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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Related Compounds

3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid;(E)-3-[4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]phenoxy]prop-2-enoic acid
CID 158691615
3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
CID 67800191
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
4-[(3-fluoro-N-formylanilino)methyl]benzoic acid
CID 20848164
N-(3-fluorophenyl)-N-[[4-(4-hydroxyphenyl)phenyl]methyl]benzamide
CID 156654005
N-(4-fluorophenyl)-N-[[4-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]phenyl]methyl]pentanamide
CID 134537223
N-butyl-N-(3-fluorophenyl)-3,3-dimethylbutanamide
CID 18736125
2-chloro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39442898
4-(4-acetylphenoxy)-N-ethyl-N-(3-fluorophenyl)butanamide
CID 112817531
N-ethyl-N-(3-fluorophenyl)-3-sulfanylpropanamide
CID 107027159
N-(3-cyano-5-fluorophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848791
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 71254804) is 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1.
What is the InChIKey of 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is ULIQIXSXQQBMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-2-3-7-24(28)27(23-6-4-5-22(26)16-23)17-18-8-10-19(11-9-18)20-12-14-21(15-13-20)25(29)30/h4-6,8-16H,2-3,7,17H2,1H3,(H,29,30).
What are the key properties of 4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
4-[4-[(3-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-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 71254804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).