4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid

C25H28N2O2 — CID 70191963

IUPAC4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(CCCC(=O)O)cc3)cc2)nc1
InChIInChI=1S/C25H28N2O2/c1-2-3-4-6-20-17-26-25(27-18-20)23-15-13-22(14-16-23)21-11-9-19(10-12-21)7-5-8-24(28)29/h9-18H,2-8H2,1H3,(H,28,29)
InChIKeyZLEJFWSYIXJLMV-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.95
Rot. Bonds10

About 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid

4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid (PubChem CID 70191963) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
PubChem CID70191963
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(CCCC(=O)O)cc3)cc2)nc1
InChIInChI=1S/C25H28N2O2/c1-2-3-4-6-20-17-26-25(27-18-20)23-15-13-22(14-16-23)21-11-9-19(10-12-21)7-5-8-24(28)29/h9-18H,2-8H2,1H3,(H,28,29)
InChIKeyZLEJFWSYIXJLMV-UHFFFAOYSA-N
XLogP5.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid
CID 70190328
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid (CID 70191963) is 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid is CCCCCc1cnc(-c2ccc(-c3ccc(CCCC(=O)O)cc3)cc2)nc1.
What is the InChIKey of 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid?
The InChIKey is ZLEJFWSYIXJLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-3-4-6-20-17-26-25(27-18-20)23-15-13-22(14-16-23)21-11-9-19(10-12-21)7-5-8-24(28)29/h9-18H,2-8H2,1H3,(H,28,29).
What are the key properties of 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid?
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid has a molecular weight of 388.51 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 70191963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).