5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C25H23F2NO6 — CID 54155748

IUPAC5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccccc2)C1c1cccc(F)c1F
InChIInChI=1S/C25H23F2NO6/c1-14-19(24(30)32-3)21(17-10-7-11-18(26)22(17)27)20(15(2)28-14)25(31)34-13-12-33-23(29)16-8-5-4-6-9-16/h4-11,19,21H,12-13H2,1-3H3
InChIKeyOKXKTGRXQYQFHO-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.99
Rot. Bonds7

About 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54155748) has the molecular formula C25H23F2NO6 and a molecular weight of 471.46 g/mol. Its IUPAC name is 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54155748
Molecular FormulaC25H23F2NO6
Molecular Weight471.46 g/mol
Exact Mass471.15
IUPAC Name5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccccc2)C1c1cccc(F)c1F
InChIInChI=1S/C25H23F2NO6/c1-14-19(24(30)32-3)21(17-10-7-11-18(26)22(17)27)20(15(2)28-14)25(31)34-13-12-33-23(29)16-8-5-4-6-9-16/h4-11,19,21H,12-13H2,1-3H3
InChIKeyOKXKTGRXQYQFHO-UHFFFAOYSA-N
XLogP3.99
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54155748) is 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccccc2)C1c1cccc(F)c1F.
What is the InChIKey of 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OKXKTGRXQYQFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO6/c1-14-19(24(30)32-3)21(17-10-7-11-18(26)22(17)27)20(15(2)28-14)25(31)34-13-12-33-23(29)16-8-5-4-6-9-16/h4-11,19,21H,12-13H2,1-3H3.
What are the key properties of 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 471.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54155748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).