4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid

C21H16N2O3 — CID 16752177

IUPAC4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid
SMILESCn1c(-c2ccncc2)cc(-c2ccc(C(=O)O)cc2)c1-c1ccco1
InChIInChI=1S/C21H16N2O3/c1-23-18(15-8-10-22-11-9-15)13-17(20(23)19-3-2-12-26-19)14-4-6-16(7-5-14)21(24)25/h2-13H,1H3,(H,24,25)
InChIKeyLDGRBKNNHSFKES-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.71
Rot. Bonds4

About 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid

4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid (PubChem CID 16752177) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid
PubChem CID16752177
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid
SMILESCn1c(-c2ccncc2)cc(-c2ccc(C(=O)O)cc2)c1-c1ccco1
InChIInChI=1S/C21H16N2O3/c1-23-18(15-8-10-22-11-9-15)13-17(20(23)19-3-2-12-26-19)14-4-6-16(7-5-14)21(24)25/h2-13H,1H3,(H,24,25)
InChIKeyLDGRBKNNHSFKES-UHFFFAOYSA-N
XLogP4.71
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-5-phenylpyrrol-3-yl]benzoic acid
CID 16752212
2-[2,3-bis(furan-2-yl)-5-phenylpyrrol-1-yl]acetic acid
CID 118709996
3-[4-(furan-2-yl)phenyl]benzoic acid
CID 168527049
4-[2-amino-3-(aminomethyl)-6-(furan-2-yl)-4-pyridinyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 142908399
1-(2,3,5-triphenylpyrrol-1-yl)ethanone
CID 102223207
2,4-dimethyl-5-pyridin-4-ylbenzoic acid
CID 107515528
4-[4,5-bis(furan-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 86202893
4-(carboxymethyl)-3-(furan-2-yl)benzoic acid
CID 67569971
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333
[4-(furan-2-yl)phenyl]-phenylmethanone
CID 14657656
2-[6-(furan-2-yl)-3-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl]acetic acid
CID 82062382

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid (CID 16752177) is 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid is Cn1c(-c2ccncc2)cc(-c2ccc(C(=O)O)cc2)c1-c1ccco1.
What is the InChIKey of 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid?
The InChIKey is LDGRBKNNHSFKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-23-18(15-8-10-22-11-9-15)13-17(20(23)19-3-2-12-26-19)14-4-6-16(7-5-14)21(24)25/h2-13H,1H3,(H,24,25).
What are the key properties of 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid?
4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid has a molecular weight of 344.37 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-yl)-1-methyl-5-pyridin-4-ylpyrrol-3-yl]benzoic acid is sourced from PubChem (CID 16752177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).