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

C20H16N2O3 — CID 145494387

IUPAC4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
SMILESCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C20H16N2O3/c1-2-25-19-6-4-3-5-17(19)18-13-22(12-15(18)11-21)16-9-7-14(8-10-16)20(23)24/h3-10,12-13H,2H2,1H3,(H,23,24)
InChIKeyWVFPPGIRWUKMAP-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.11
Rot. Bonds5

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

4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid (PubChem CID 145494387) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
PubChem CID145494387
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
SMILESCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C20H16N2O3/c1-2-25-19-6-4-3-5-17(19)18-13-22(12-15(18)11-21)16-9-7-14(8-10-16)20(23)24/h3-10,12-13H,2H2,1H3,(H,23,24)
InChIKeyWVFPPGIRWUKMAP-UHFFFAOYSA-N
XLogP4.11
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
CID 59478054
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754
ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile
CID 70380886
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
4-(3-cyano-5-ethoxy-6-fluoroindol-1-yl)benzoic acid
CID 58437294
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
5-(3-cyano-4-phenylpyrrol-1-yl)pyridine-2-carboxylic acid
CID 59477683
ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
4-but-1-ynyl-1-(4-carboxyphenyl)pyrrole-3-carboxylic acid
CID 145494047

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid (CID 145494387) is 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid is CCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is WVFPPGIRWUKMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-2-25-19-6-4-3-5-17(19)18-13-22(12-15(18)11-21)16-9-7-14(8-10-16)20(23)24/h3-10,12-13H,2H2,1H3,(H,23,24).
What are the key properties of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid?
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 145494387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).