2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid

C22H16N2O2 — CID 18939010

IUPAC2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(-c2ccncc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C22H16N2O2/c25-22(26)18-9-5-4-8-17(18)20-14-19(15-10-12-23-13-11-15)21(24-20)16-6-2-1-3-7-16/h1-14,24H,(H,25,26)
InChIKeyHULXFJYUOHOODQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.11
Rot. Bonds4

About 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid

2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid (PubChem CID 18939010) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid
PubChem CID18939010
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(-c2ccncc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C22H16N2O2/c25-22(26)18-9-5-4-8-17(18)20-14-19(15-10-12-23-13-11-15)21(24-20)16-6-2-1-3-7-16/h1-14,24H,(H,25,26)
InChIKeyHULXFJYUOHOODQ-UHFFFAOYSA-N
XLogP5.11
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid?
The IUPAC name of 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid (CID 18939010) is 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid.
What is the SMILES notation for 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid?
The canonical SMILES for 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid is O=C(O)c1ccccc1-c1cc(-c2ccncc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid?
The InChIKey is HULXFJYUOHOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-22(26)18-9-5-4-8-17(18)20-14-19(15-10-12-23-13-11-15)21(24-20)16-6-2-1-3-7-16/h1-14,24H,(H,25,26).
What are the key properties of 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid?
2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid has a molecular weight of 340.38 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)benzoic acid is sourced from PubChem (CID 18939010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).