2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid

C31H31NO7 — CID 59145184

About 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid

2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid (PubChem CID 59145184) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid
• PubChem CID: 59145184
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid
• SMILES: COc1ccc(C(c2ccc(OC)cc2)c2ccc(=O)n(CCCOc3cccc(OCC(=O)O)c3)c2)cc1
• InChI: InChI=1S/C31H31NO7/c1-36-25-12-7-22(8-13-25)31(23-9-14-26(37-2)15-10-23)24-11-16-29(33)32(20-24)17-4-18-38-27-5-3-6-28(19-27)39-21-30(34)35/h3,5-16,19-20,31H,4,17-18,21H2,1-2H3,(H,34,35)
• InChIKey: TVQCYFSQVMZYRH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 96.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid?

The IUPAC name of 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid (CID 59145184) is 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid is COc1ccc(C(c2ccc(OC)cc2)c2ccc(=O)n(CCCOc3cccc(OCC(=O)O)c3)c2)cc1.

What is the InChIKey of 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid?

The InChIKey is TVQCYFSQVMZYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-36-25-12-7-22(8-13-25)31(23-9-14-26(37-2)15-10-23)24-11-16-29(33)32(20-24)17-4-18-38-27-5-3-6-28(19-27)39-21-30(34)35/h3,5-16,19-20,31H,4,17-18,21H2,1-2H3,(H,34,35).

What are the key properties of 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid?

2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid has a molecular weight of 529.59 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid is sourced from PubChem (CID 59145184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).