3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C25H20Cl2F13NO4 — CID 54009350

IUPAC3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C25H20Cl2F13NO4/c1-10-14(18(42)44-3)16(12-6-4-7-13(26)17(12)27)15(11(2)41-10)19(43)45-9-5-8-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h4,6-7,14,16H,5,8-9H2,1-3H3
InChIKeyKREOJSQEZMTOSQ-UHFFFAOYSA-N
MW716.32 g/mol
LogP8.68
Rot. Bonds11

About 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54009350) has the molecular formula C25H20Cl2F13NO4 and a molecular weight of 716.32 g/mol. Its IUPAC name is 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54009350
Molecular FormulaC25H20Cl2F13NO4
Molecular Weight716.32 g/mol
Exact Mass715.06
IUPAC Name3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C25H20Cl2F13NO4/c1-10-14(18(42)44-3)16(12-6-4-7-13(26)17(12)27)15(11(2)41-10)19(43)45-9-5-8-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h4,6-7,14,16H,5,8-9H2,1-3H3
InChIKeyKREOJSQEZMTOSQ-UHFFFAOYSA-N
XLogP8.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.32
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

Felodipine
CID 3333
3-Ethyl 5-methyl (4S)-4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
CID 941699
3,5-Dimethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3378865
(S)-(-)-Felodipine
CID 636806
3,5-Bis(prop-2-en-1-yl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5075000
Diethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 982640
Felodipine Impurity 31
CID 4315934
3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-methoxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14810585
Diethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 987131
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(propoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14810586
Dimethyl 4-(2,3-dichlorophenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1364940
Felodipin AL
CID 129629041

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54009350) is 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KREOJSQEZMTOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F13NO4/c1-10-14(18(42)44-3)16(12-6-4-7-13(26)17(12)27)15(11(2)41-10)19(43)45-9-5-8-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h4,6-7,14,16H,5,8-9H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 716.32 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54009350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).