2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid

C28H26N2O4 — CID 69496372

About 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid (PubChem CID 69496372) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid
• PubChem CID: 69496372
• Molecular Formula: C28H26N2O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.19
• IUPAC Name: 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid
• SMILES: Cc1cc(Oc2cccc(-c3ccc(C(C)O)cc3C(=O)O)n2)cc(-c2cccc(CN)c2)c1
• InChI: InChI=1S/C28H26N2O4/c1-17-11-22(21-6-3-5-19(13-21)16-29)14-23(12-17)34-27-8-4-7-26(30-27)24-10-9-20(18(2)31)15-25(24)28(32)33/h3-15,18,31H,16,29H2,1-2H3,(H,32,33)
• InChIKey: YPCOZQFLDFMRNF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 105.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid?

The IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid (CID 69496372) is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid.

What is the SMILES notation for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid?

The canonical SMILES for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid is Cc1cc(Oc2cccc(-c3ccc(C(C)O)cc3C(=O)O)n2)cc(-c2cccc(CN)c2)c1.

What is the InChIKey of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid?

The InChIKey is YPCOZQFLDFMRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17-11-22(21-6-3-5-19(13-21)16-29)14-23(12-17)34-27-8-4-7-26(30-27)24-10-9-20(18(2)31)15-25(24)28(32)33/h3-15,18,31H,16,29H2,1-2H3,(H,32,33).

What are the key properties of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid?

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-(1-hydroxyethyl)benzoic acid is sourced from PubChem (CID 69496372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).