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

C22H18FNO4 — CID 122181107

IUPAC2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)c(F)c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18FNO4/c23-18-13-16(10-11-20(18)25)15-8-5-14(6-9-15)7-12-21(26)24-19-4-2-1-3-17(19)22(27)28/h1-6,8-11,13,25H,7,12H2,(H,24,26)(H,27,28)
InChIKeyBAFFLNNSUBCTIE-UHFFFAOYSA-N
MW379.39 g/mol
LogP4.47
Rot. Bonds6

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

2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid (PubChem CID 122181107) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid
PubChem CID122181107
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)c(F)c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18FNO4/c23-18-13-16(10-11-20(18)25)15-8-5-14(6-9-15)7-12-21(26)24-19-4-2-1-3-17(19)22(27)28/h1-6,8-11,13,25H,7,12H2,(H,24,26)(H,27,28)
InChIKeyBAFFLNNSUBCTIE-UHFFFAOYSA-N
XLogP4.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Avenanthramide A
CID 5281157
2-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)amino)benzoic acid
CID 6443019
Avenanthramide C
CID 11723200
N-(p-Amylcinnamoyl)anthranilic acid
CID 5353376
5-Hydroxy-2-(((2E,4E)-5-(4-hydroxyphenyl)-1-oxo-2,4-pentadien-1-yl)amino)benzoic acid
CID 101688490
Avenanthramide G
CID 12003326
2-[(Biphenyl-4-ylcarbonyl)amino]benzoic acid
CID 914489
2-[(3-Phenoxy-4-phenylbenzene)amido]benzoic acid
CID 11177309
MK2a Inhibitor
CID 11382492
2-{3-[4-(2-Chloro-4-hydroxyphenyl)phenyl]propanamido}benzoic acid
CID 11560300
2-[3-(Naphthalen-2-yl)propanamido]benzoic acid
CID 11594881
2-[3-(4-Phenylphenyl)propanamido]benzoic acid
CID 11617151

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid (CID 122181107) is 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(-c2ccc(O)c(F)c2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is BAFFLNNSUBCTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c23-18-13-16(10-11-20(18)25)15-8-5-14(6-9-15)7-12-21(26)24-19-4-2-1-3-17(19)22(27)28/h1-6,8-11,13,25H,7,12H2,(H,24,26)(H,27,28).
What are the key properties of 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 379.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-fluoro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 122181107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).