4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid

C17H12FNO2 — CID 58156697

IUPAC4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccn(-c3ccccc3F)c2)cc1
InChIInChI=1S/C17H12FNO2/c18-15-3-1-2-4-16(15)19-10-9-14(11-19)12-5-7-13(8-6-12)17(20)21/h1-11H,(H,20,21)
InChIKeyIHHSWQHODYQRGZ-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.98
Rot. Bonds3

About 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid

4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid (PubChem CID 58156697) has the molecular formula C17H12FNO2 and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid
PubChem CID58156697
Molecular FormulaC17H12FNO2
Molecular Weight281.29 g/mol
Exact Mass281.09
IUPAC Name4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccn(-c3ccccc3F)c2)cc1
InChIInChI=1S/C17H12FNO2/c18-15-3-1-2-4-16(15)19-10-9-14(11-19)12-5-7-13(8-6-12)17(20)21/h1-11H,(H,20,21)
InChIKeyIHHSWQHODYQRGZ-UHFFFAOYSA-N
XLogP3.98
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 58156909
ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
CID 143217796
[1-(2-fluorophenyl)pyrrol-3-yl]-(4-methylsulfanylphenyl)methanone
CID 46939835
4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
CID 58156749
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
potassium;hydride;4-phenylbenzoic acid
CID 173045180
sodium;hydride;4-phenylbenzoic acid
CID 173392993
3-[1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
CID 11558235
1-(2-chlorophenyl)pyrrole-3-carboxylic acid
CID 933589
2-[1-(2-fluorophenyl)imidazol-4-yl]acetic acid
CID 82472522
ethane;4-phenylbenzoic acid;propane
CID 156791718
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-3-yl]benzoic acid;4-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 157067494

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid (CID 58156697) is 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid is O=C(O)c1ccc(-c2ccn(-c3ccccc3F)c2)cc1.
What is the InChIKey of 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid?
The InChIKey is IHHSWQHODYQRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2/c18-15-3-1-2-4-16(15)19-10-9-14(11-19)12-5-7-13(8-6-12)17(20)21/h1-11H,(H,20,21).
What are the key properties of 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid?
4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 281.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 58156697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).