2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C33H31ClF2N2O3 — CID 162579076

About 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 162579076) has the molecular formula C33H31ClF2N2O3 and a molecular weight of 577.07 g/mol. Its IUPAC name is 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 162579076
• Molecular Formula: C33H31ClF2N2O3
• Molecular Weight: 577.07 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
• SMILES: C=CC(F)(F)c1ccc(CN(CCc2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(-c3ccccc3Cl)cn2)cc1
• InChI: InChI=1S/C33H31ClF2N2O3/c1-4-33(35,36)26-14-9-24(10-15-26)22-38(30-18-13-25(21-37-30)28-7-5-6-8-29(28)34)20-19-23-11-16-27(17-12-23)41-32(2,3)31(39)40/h4-18,21H,1,19-20,22H2,2-3H3,(H,39,40)
• InChIKey: ANZXQEPHWICEPH-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.07
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 162579076) is 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is C=CC(F)(F)c1ccc(CN(CCc2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(-c3ccccc3Cl)cn2)cc1.

What is the InChIKey of 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is ANZXQEPHWICEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N2O3/c1-4-33(35,36)26-14-9-24(10-15-26)22-38(30-18-13-25(21-37-30)28-7-5-6-8-29(28)34)20-19-23-11-16-27(17-12-23)41-32(2,3)31(39)40/h4-18,21H,1,19-20,22H2,2-3H3,(H,39,40).

What are the key properties of 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?

2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 577.07 g/mol, XLogP of 8.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[5-(2-chlorophenyl)-2-pyridinyl]-[[4-(1,1-difluoroprop-2-enyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 162579076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).