2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid

C31H30N2O5 — CID 90815650

About 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid

2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid (PubChem CID 90815650) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
• PubChem CID: 90815650
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
• SMILES: C=C(NOCCOc1ccc(CC(Oc2ccc(C)cc2)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C31H30N2O5/c1-22-6-14-28(15-7-22)38-30(31(34)35)21-24-8-16-27(17-9-24)36-19-20-37-33-23(2)25-10-12-26(13-11-25)29-5-3-4-18-32-29/h3-18,30,33H,2,19-21H2,1H3,(H,34,35)
• InChIKey: PWSNHEYEMPAPTQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid (CID 90815650) is 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid is C=C(NOCCOc1ccc(CC(Oc2ccc(C)cc2)C(=O)O)cc1)c1ccc(-c2ccccn2)cc1.

What is the InChIKey of 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?

The InChIKey is PWSNHEYEMPAPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-22-6-14-28(15-7-22)38-30(31(34)35)21-24-8-16-27(17-9-24)36-19-20-37-33-23(2)25-10-12-26(13-11-25)29-5-3-4-18-32-29/h3-18,30,33H,2,19-21H2,1H3,(H,34,35).

What are the key properties of 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid?

2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 90815650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).