ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C97H94F9N7O17 — CID 167543315

IUPACethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C(=O)N(C)C)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(OCC(F)(F)F)cc2)n1.CCOC(=O)c1cccc(-c2ccccc2)n1.COCc1ccc(-c2cc(OC)cc(C(=O)OC)n2)cc1
InChIInChI=1S/C18H20N2O3.C17H16F3NO3.C16H14F3NO3.C16H14F3NO2.C16H17NO4.C14H13NO2/c1-12(2)23-18(22)16-7-5-6-15(19-16)13-8-10-14(11-9-13)17(21)20(3)4;1-11(2)24-16(22)15-5-3-4-14(21-15)12-6-8-13(9-7-12)23-10-17(18,19)20;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)23-16(17,18)19;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19;1-19-10-11-4-6-12(7-5-11)14-8-13(20-2)9-15(17-14)16(18)21-3;1-2-17-14(16)13-10-6-9-12(15-13)11-7-4-3-5-8-11/h5-12H,1-4H3;3-9,11H,10H2,1-2H3;3-10H,1-2H3;3-10H,1-2H3;4-9H,10H2,1-3H3;3-10H,2H2,1H3
InChIKeyBLZHJEZCSQZVJX-UHFFFAOYSA-N
MW1800.83 g/mol
LogP21.43
Rot. Bonds24

About ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 167543315) has the molecular formula C97H94F9N7O17 and a molecular weight of 1800.83 g/mol. Its IUPAC name is ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID167543315
Molecular FormulaC97H94F9N7O17
Molecular Weight1800.83 g/mol
Exact Mass1799.66
IUPAC Nameethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C(=O)N(C)C)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(OCC(F)(F)F)cc2)n1.CCOC(=O)c1cccc(-c2ccccc2)n1.COCc1ccc(-c2cc(OC)cc(C(=O)OC)n2)cc1
InChIInChI=1S/C18H20N2O3.C17H16F3NO3.C16H14F3NO3.C16H14F3NO2.C16H17NO4.C14H13NO2/c1-12(2)23-18(22)16-7-5-6-15(19-16)13-8-10-14(11-9-13)17(21)20(3)4;1-11(2)24-16(22)15-5-3-4-14(21-15)12-6-8-13(9-7-12)23-10-17(18,19)20;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)23-16(17,18)19;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19;1-19-10-11-4-6-12(7-5-11)14-8-13(20-2)9-15(17-14)16(18)21-3;1-2-17-14(16)13-10-6-9-12(15-13)11-7-4-3-5-8-11/h5-12H,1-4H3;3-9,11H,10H2,1-2H3;3-10H,1-2H3;3-10H,1-2H3;4-9H,10H2,1-3H3;3-10H,2H2,1H3
InChIKeyBLZHJEZCSQZVJX-UHFFFAOYSA-N
XLogP21.43
TPSA292.37 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms130
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001800.83
LogP ≤ 521.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 167543315) is ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CC(C)OC(=O)c1cccc(-c2ccc(C(=O)N(C)C)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(OCC(F)(F)F)cc2)n1.CCOC(=O)c1cccc(-c2ccccc2)n1.COCc1ccc(-c2cc(OC)cc(C(=O)OC)n2)cc1.
What is the InChIKey of ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is BLZHJEZCSQZVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.C17H16F3NO3.C16H14F3NO3.C16H14F3NO2.C16H17NO4.C14H13NO2/c1-12(2)23-18(22)16-7-5-6-15(19-16)13-8-10-14(11-9-13)17(21)20(3)4;1-11(2)24-16(22)15-5-3-4-14(21-15)12-6-8-13(9-7-12)23-10-17(18,19)20;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)23-16(17,18)19;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19;1-19-10-11-4-6-12(7-5-11)14-8-13(20-2)9-15(17-14)16(18)21-3;1-2-17-14(16)13-10-6-9-12(15-13)11-7-4-3-5-8-11/h5-12H,1-4H3;3-9,11H,10H2,1-2H3;3-10H,1-2H3;3-10H,1-2H3;4-9H,10H2,1-3H3;3-10H,2H2,1H3.
What are the key properties of ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1800.83 g/mol, XLogP of 21.43, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 167543315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).