3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H28BrF3N2O7 — CID 139680716

About 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139680716) has the molecular formula C28H28BrF3N2O7 and a molecular weight of 641.44 g/mol. Its IUPAC name is 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 139680716
• Molecular Formula: C28H28BrF3N2O7
• Molecular Weight: 641.44 g/mol
• Exact Mass: 640.10
• IUPAC Name: 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCc2ccc(OCCCCBr)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H28BrF3N2O7/c1-17-22(27(36)41-15-12-18-8-10-21(11-9-18)40-14-4-3-13-29)23(19-6-5-7-20(16-19)34(37)38)24(26(35)39-2)25(33-17)28(30,31)32/h5-11,16,23,33H,3-4,12-15H2,1-2H3
• InChIKey: OVECJHZSYAANEZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.44
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 139680716) is 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCc2ccc(OCCCCBr)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OVECJHZSYAANEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrF3N2O7/c1-17-22(27(36)41-15-12-18-8-10-21(11-9-18)40-14-4-3-13-29)23(19-6-5-7-20(16-19)34(37)38)24(26(35)39-2)25(33-17)28(30,31)32/h5-11,16,23,33H,3-4,12-15H2,1-2H3.

What are the key properties of 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 641.44 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[4-(4-bromobutoxy)phenyl]ethyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139680716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).