2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid

C22H18FNO3 — CID 11559598

IUPAC2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2cccc(F)c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18FNO3/c23-18-5-3-4-17(14-18)16-11-8-15(9-12-16)10-13-21(25)24-20-7-2-1-6-19(20)22(26)27/h1-9,11-12,14H,10,13H2,(H,24,25)(H,26,27)
InChIKeyXIYJXWCSPRMSRY-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.76
Rot. Bonds6

About 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid

2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid (PubChem CID 11559598) has the molecular formula C22H18FNO3 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid
PubChem CID11559598
Molecular FormulaC22H18FNO3
Molecular Weight363.39 g/mol
Exact Mass363.13
IUPAC Name2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2cccc(F)c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18FNO3/c23-18-5-3-4-17(14-18)16-11-8-15(9-12-16)10-13-21(25)24-20-7-2-1-6-19(20)22(26)27/h1-9,11-12,14H,10,13H2,(H,24,25)(H,26,27)
InChIKeyXIYJXWCSPRMSRY-UHFFFAOYSA-N
XLogP4.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid (CID 11559598) is 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(-c2cccc(F)c2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is XIYJXWCSPRMSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3/c23-18-5-3-4-17(14-18)16-11-8-15(9-12-16)10-13-21(25)24-20-7-2-1-6-19(20)22(26)27/h1-9,11-12,14H,10,13H2,(H,24,25)(H,26,27).
What are the key properties of 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 363.39 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-fluorophenyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 11559598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).