5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C25H24F3NO5 — CID 54072224

IUPAC5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2ccc(O)cc2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3NO5/c1-14-20(23(31)33-3)22(17-5-4-6-18(13-17)25(26,27)28)21(15(2)29-14)24(32)34-12-11-16-7-9-19(30)10-8-16/h4-10,13,20,22,30H,11-12H2,1-3H3
InChIKeyMHFYIAGCLPZBFJ-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.82
Rot. Bonds6

About 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54072224) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54072224
Molecular FormulaC25H24F3NO5
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2ccc(O)cc2)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3NO5/c1-14-20(23(31)33-3)22(17-5-4-6-18(13-17)25(26,27)28)21(15(2)29-14)24(32)34-12-11-16-7-9-19(30)10-8-16/h4-10,13,20,22,30H,11-12H2,1-3H3
InChIKeyMHFYIAGCLPZBFJ-UHFFFAOYSA-N
XLogP4.82
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
5-O-ethyl 3-O-methyl 6-(3-ethoxy-3-phenylpropyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54271383
5-O-[3-[4-(2-methoxyethyl)phenoxy]propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54261602
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-methylphenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54437268
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54424263
5-O-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444
5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54337156
3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54263461
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54492988

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54072224) is 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCc2ccc(O)cc2)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MHFYIAGCLPZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-14-20(23(31)33-3)22(17-5-4-6-18(13-17)25(26,27)28)21(15(2)29-14)24(32)34-12-11-16-7-9-19(30)10-8-16/h4-10,13,20,22,30H,11-12H2,1-3H3.
What are the key properties of 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 475.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54072224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).