2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid

C30H30F3NO3 — CID 143366091

About 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid

2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid (PubChem CID 143366091) has the molecular formula C30H30F3NO3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
• PubChem CID: 143366091
• Molecular Formula: C30H30F3NO3
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
• SMILES: CCC(CC)(c1ccc(C#CC(O)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1
• InChI: InChI=1S/C30H30F3NO3/c1-5-29(6-2,23-10-8-22(19(3)15-23)9-14-27(35)30(31,32)33)24-11-12-25(20(4)16-24)26-13-7-21(18-34-26)17-28(36)37/h7-8,10-13,15-16,18,27,35H,5-6,17H2,1-4H3,(H,36,37)
• InChIKey: GDYHRKCPXOUSJW-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid (CID 143366091) is 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(C#CC(O)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1.

What is the InChIKey of 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

The InChIKey is GDYHRKCPXOUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO3/c1-5-29(6-2,23-10-8-22(19(3)15-23)9-14-27(35)30(31,32)33)24-11-12-25(20(4)16-24)26-13-7-21(18-34-26)17-28(36)37/h7-8,10-13,15-16,18,27,35H,5-6,17H2,1-4H3,(H,36,37).

What are the key properties of 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid has a molecular weight of 509.57 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 143366091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).