4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid

C19H12N2O4 — CID 59477713

IUPAC4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H12N2O4/c20-9-15-10-21(16-7-5-14(6-8-16)19(24)25)11-17(15)12-1-3-13(4-2-12)18(22)23/h1-8,10-11H,(H,22,23)(H,24,25)
InChIKeyALJUFRDQFZUKSI-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.41
Rot. Bonds4

About 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid (PubChem CID 59477713) has the molecular formula C19H12N2O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid
PubChem CID59477713
Molecular FormulaC19H12N2O4
Molecular Weight332.32 g/mol
Exact Mass332.08
IUPAC Name4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H12N2O4/c20-9-15-10-21(16-7-5-14(6-8-16)19(24)25)11-17(15)12-1-3-13(4-2-12)18(22)23/h1-8,10-11H,(H,22,23)(H,24,25)
InChIKeyALJUFRDQFZUKSI-UHFFFAOYSA-N
XLogP3.41
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid (CID 59477713) is 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid?
The InChIKey is ALJUFRDQFZUKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4/c20-9-15-10-21(16-7-5-14(6-8-16)19(24)25)11-17(15)12-1-3-13(4-2-12)18(22)23/h1-8,10-11H,(H,22,23)(H,24,25).
What are the key properties of 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-cyanopyrrol-3-yl]benzoic acid is sourced from PubChem (CID 59477713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).