4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid

C31H36FNO4 — CID 67075114

About 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid

4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid (PubChem CID 67075114) has the molecular formula C31H36FNO4 and a molecular weight of 505.63 g/mol. Its IUPAC name is 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid
• PubChem CID: 67075114
• Molecular Formula: C31H36FNO4
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.26
• IUPAC Name: 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid
• SMILES: Cc1ccc(CC(C)(C)NC[C@@H](O)COC(C)c2ccccc2C=Cc2ccc(C(=O)O)cc2)cc1F
• InChI: InChI=1S/C31H36FNO4/c1-21-9-10-24(17-29(21)32)18-31(3,4)33-19-27(34)20-37-22(2)28-8-6-5-7-25(28)14-11-23-12-15-26(16-13-23)30(35)36/h5-17,22,27,33-34H,18-20H2,1-4H3,(H,35,36)/t22?,27-/m1/s1
• InChIKey: SWWJMEGHPYLFRU-RZIURPKCSA-N
• XLogP: 6.05
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid?

The IUPAC name of 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid (CID 67075114) is 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)COC(C)c2ccccc2C=Cc2ccc(C(=O)O)cc2)cc1F.

What is the InChIKey of 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid?

The InChIKey is SWWJMEGHPYLFRU-RZIURPKCSA-N. The full InChI is InChI=1S/C31H36FNO4/c1-21-9-10-24(17-29(21)32)18-31(3,4)33-19-27(34)20-37-22(2)28-8-6-5-7-25(28)14-11-23-12-15-26(16-13-23)30(35)36/h5-17,22,27,33-34H,18-20H2,1-4H3,(H,35,36)/t22?,27-/m1/s1.

What are the key properties of 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid?

4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid has a molecular weight of 505.63 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67075114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).