2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid

C22H20N2O2 — CID 164628393

IUPAC2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccccc3)n2)cc1C1CCCC1
InChIInChI=1S/C22H20N2O2/c25-22(26)18-11-10-17(14-19(18)15-6-4-5-7-15)20-12-13-23-21(24-20)16-8-2-1-3-9-16/h1-3,8-15H,4-7H2,(H,25,26)
InChIKeyQLIOLMRSZBADBV-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.17
Rot. Bonds4

About 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid

2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid (PubChem CID 164628393) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid
PubChem CID164628393
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccccc3)n2)cc1C1CCCC1
InChIInChI=1S/C22H20N2O2/c25-22(26)18-11-10-17(14-19(18)15-6-4-5-7-15)20-12-13-23-21(24-20)16-8-2-1-3-9-16/h1-3,8-15H,4-7H2,(H,25,26)
InChIKeyQLIOLMRSZBADBV-UHFFFAOYSA-N
XLogP5.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid (CID 164628393) is 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid is O=C(O)c1ccc(-c2ccnc(-c3ccccc3)n2)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid?
The InChIKey is QLIOLMRSZBADBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c25-22(26)18-11-10-17(14-19(18)15-6-4-5-7-15)20-12-13-23-21(24-20)16-8-2-1-3-9-16/h1-3,8-15H,4-7H2,(H,25,26).
What are the key properties of 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid?
2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid has a molecular weight of 344.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(2-phenylpyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 164628393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).