3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid

C25H23Br2NO4 — CID 136508366

About 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid (PubChem CID 136508366) has the molecular formula C25H23Br2NO4 and a molecular weight of 561.27 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid
• PubChem CID: 136508366
• Molecular Formula: C25H23Br2NO4
• Molecular Weight: 561.27 g/mol
• Exact Mass: 559.00
• IUPAC Name: 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid
• SMILES: CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C=Cc2ccncc2)c1O
• InChI: InChI=1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30)
• InChIKey: JFQSWHAFVANRQE-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.27
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid (CID 136508366) is 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid is CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)cc(C=Cc2ccncc2)c1O.

What is the InChIKey of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid?

The InChIKey is JFQSWHAFVANRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30).

What are the key properties of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid?

3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid has a molecular weight of 561.27 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethenyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 136508366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).