3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid

C33H30F4N2O6 — CID 20742146

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742146) has the molecular formula C33H30F4N2O6 and a molecular weight of 626.60 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742146
• Molecular Formula: C33H30F4N2O6
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.20
• IUPAC Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C33H30F4N2O6/c34-32(35)33(36,37)45-28-19-25(14-15-27(28)44-32)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)38-17-16-29(40)41/h4,6-15,19,26H,1-3,5,16-18H2,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: RYFVTIYBKZYFNB-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid (CID 20742146) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

The InChIKey is RYFVTIYBKZYFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N2O6/c34-32(35)33(36,37)45-28-19-25(14-15-27(28)44-32)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)38-17-16-29(40)41/h4,6-15,19,26H,1-3,5,16-18H2,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 626.60 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).