diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate

C30H27F2NO4 — CID 138978054

IUPACdiethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)=C(c2ccc(F)cc2)N(C)[C@]1(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H27F2NO4/c1-4-36-28(34)25-19-26(29(35)37-5-2)30(21-9-7-6-8-10-21,22-13-17-24(32)18-14-22)33(3)27(25)20-11-15-23(31)16-12-20/h6-19H,4-5H2,1-3H3/t30-/m1/s1
InChIKeyHYSNDXKGVRKOSX-SSEXGKCCSA-N
MW503.55 g/mol
LogP5.62
Rot. Bonds7

About diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate

diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate (PubChem CID 138978054) has the molecular formula C30H27F2NO4 and a molecular weight of 503.55 g/mol. Its IUPAC name is diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
PubChem CID138978054
Molecular FormulaC30H27F2NO4
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Namediethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)=C(c2ccc(F)cc2)N(C)[C@]1(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H27F2NO4/c1-4-36-28(34)25-19-26(29(35)37-5-2)30(21-9-7-6-8-10-21,22-13-17-24(32)18-14-22)33(3)27(25)20-11-15-23(31)16-12-20/h6-19H,4-5H2,1-3H3/t30-/m1/s1
InChIKeyHYSNDXKGVRKOSX-SSEXGKCCSA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-methyl-2,2,6-triphenylpyridine-3,5-dicarboxylate
CID 138978052
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
ethyl 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666178
3-ethoxycarbonyl-2-(4-fluorophenyl)benzoic acid
CID 169449758
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
CID 5021379
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3,4-dimethyl-6-oxo-2-phenyl-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095907
ethyl 5-(4-fluorophenyl)-1-methyl-4-oxopyridazine-3-carboxylate
CID 175918303
diethyl 3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxylate
CID 142563798

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate (CID 138978054) is diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate is CCOC(=O)C1=CC(C(=O)OCC)=C(c2ccc(F)cc2)N(C)[C@]1(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate?
The InChIKey is HYSNDXKGVRKOSX-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H27F2NO4/c1-4-36-28(34)25-19-26(29(35)37-5-2)30(21-9-7-6-8-10-21,22-13-17-24(32)18-14-22)33(3)27(25)20-11-15-23(31)16-12-20/h6-19H,4-5H2,1-3H3/t30-/m1/s1.
What are the key properties of diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate?
diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate has a molecular weight of 503.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2,6-bis(4-fluorophenyl)-1-methyl-2-phenylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 138978054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).