2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

C34H39FN2O9 — CID 21083134

About 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 21083134) has the molecular formula C34H39FN2O9 and a molecular weight of 638.69 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 21083134
• Molecular Formula: C34H39FN2O9
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.26
• IUPAC Name: 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
• SMILES: COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)cc1
• InChI: InChI=1S/C34H39FN2O9/c1-43-28-12-6-25(7-13-28)33-29(14-15-30(38)24-4-8-26(35)9-5-24)34(42)37(33)27-10-2-23(3-11-27)20-36-31(39)21-45-18-16-44-17-19-46-22-32(40)41/h2-13,29-30,33,38H,14-22H2,1H3,(H,36,39)(H,40,41)
• InChIKey: NBCKHLVJLHBPOA-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 21083134) is 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)cc1.

What is the InChIKey of 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is NBCKHLVJLHBPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O9/c1-43-28-12-6-25(7-13-28)33-29(14-15-30(38)24-4-8-26(35)9-5-24)34(42)37(33)27-10-2-23(3-11-27)20-36-31(39)21-45-18-16-44-17-19-46-22-32(40)41/h2-13,29-30,33,38H,14-22H2,1H3,(H,36,39)(H,40,41).

What are the key properties of 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 638.69 g/mol, XLogP of 3.80, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 21083134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).