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

C25H24FNO3 — CID 162647815

IUPAC5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(F)cc2C(=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)22-15-14-20(26)16-23(22)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30)
InChIKeyMRCOSFUSYFJPDX-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.91
Rot. Bonds8

About 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162647815) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162647815
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(F)cc2C(=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)22-15-14-20(26)16-23(22)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30)
InChIKeyMRCOSFUSYFJPDX-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

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2-[3-(4-Phenylphenyl)propanamido]benzoic acid
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Cay10583
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2-[3-[4-(4-Fluorophenyl)phenyl]propanoylamino]benzoic acid
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2-[3-[4-(2-Methylphenyl)phenyl]propanoylamino]benzoic acid
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2-[3-[4-(3-Fluorophenyl)phenyl]propanoylamino]benzoic acid
CID 11559598
2-[3-[4-(3-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
(R)-5-(2-(4-fluorophenyl)-6-((1-(4-fluorophenyl)ethyl)carbamoyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90094257
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Phthalamic acid, N-(p-fluorophenyl)-
CID 97259

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162647815) is 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is MRCOSFUSYFJPDX-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)22-15-14-20(26)16-23(22)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30).
What are the key properties of 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
5-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 5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162647815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).