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

C25H24FNO6 — CID 54301926

IUPAC5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C25H24FNO6/c1-15-20(24(29)31-3)22(18-11-7-8-12-19(18)26)21(16(2)27-15)25(30)33-14-13-32-23(28)17-9-5-4-6-10-17/h4-12,20,22H,13-14H2,1-3H3
InChIKeySEUZLJQRVOMEOD-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.85
Rot. Bonds7

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

5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54301926) has the molecular formula C25H24FNO6 and a molecular weight of 453.47 g/mol. Its IUPAC name is 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54301926
Molecular FormulaC25H24FNO6
Molecular Weight453.47 g/mol
Exact Mass453.16
IUPAC Name5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C25H24FNO6/c1-15-20(24(29)31-3)22(18-11-7-8-12-19(18)26)21(16(2)27-15)25(30)33-14-13-32-23(28)17-9-5-4-6-10-17/h4-12,20,22H,13-14H2,1-3H3
InChIKeySEUZLJQRVOMEOD-UHFFFAOYSA-N
XLogP3.85
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.85
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-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54301926) is 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccccc2)C1c1ccccc1F.
What is the InChIKey of 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SEUZLJQRVOMEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO6/c1-15-20(24(29)31-3)22(18-11-7-8-12-19(18)26)21(16(2)27-15)25(30)33-14-13-32-23(28)17-9-5-4-6-10-17/h4-12,20,22H,13-14H2,1-3H3.
What are the key properties of 5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-benzoyloxyethyl) 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 453.47 g/mol, XLogP of 3.85, 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-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54301926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).