2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate

C28H28F3NO8 — CID 70598897

About 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate

2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate (PubChem CID 70598897) has the molecular formula C28H28F3NO8 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate
• PubChem CID: 70598897
• Molecular Formula: C28H28F3NO8
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.18
• IUPAC Name: 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate
• SMILES: CC1=C(OC(=O)OCCOC(=O)c2ccccc2)C(c2ccccc2C(F)(F)F)C(OC(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C28H28F3NO8/c1-16(2)38-27(35)40-24-18(4)32-17(3)23(22(24)20-12-8-9-13-21(20)28(29,30)31)39-26(34)37-15-14-36-25(33)19-10-6-5-7-11-19/h5-13,16,22,32H,14-15H2,1-4H3
• InChIKey: UWMAVTMVIBXAEC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate?

The IUPAC name of 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate (CID 70598897) is 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate.

What is the SMILES notation for 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate?

The canonical SMILES for 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate is CC1=C(OC(=O)OCCOC(=O)c2ccccc2)C(c2ccccc2C(F)(F)F)C(OC(=O)OC(C)C)=C(C)N1.

What is the InChIKey of 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate?

The InChIKey is UWMAVTMVIBXAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO8/c1-16(2)38-27(35)40-24-18(4)32-17(3)23(22(24)20-12-8-9-13-21(20)28(29,30)31)39-26(34)37-15-14-36-25(33)19-10-6-5-7-11-19/h5-13,16,22,32H,14-15H2,1-4H3.

What are the key properties of 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate?

2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate has a molecular weight of 563.53 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate is sourced from PubChem (CID 70598897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).