tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid

C42H51F3N2O8 — CID 159230774

IUPACtert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C(=O)O)c1ccc(Cc2ccc(C=O)nc2)cc1.CCOC(C)c1ccc(Cc2ccc(C(C)C(=O)OC(C)(C)C)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31NO3.C16H15NO3.C2HF3O2.CH4/c1-7-26-17(3)21-13-10-19(15-24-21)14-18-8-11-20(12-9-18)16(2)22(25)27-23(4,5)6;1-11(16(19)20)14-5-2-12(3-6-14)8-13-4-7-15(10-18)17-9-13;3-2(4,5)1(6)7;/h8-13,15-17H,7,14H2,1-6H3;2-7,9-11H,8H2,1H3,(H,19,20);(H,6,7);1H4
InChIKeyHLSSCURQRLFZGY-UHFFFAOYSA-N
MW768.87 g/mol
LogP9.16
Rot. Bonds12

About tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid

tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid (PubChem CID 159230774) has the molecular formula C42H51F3N2O8 and a molecular weight of 768.87 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid
PubChem CID159230774
Molecular FormulaC42H51F3N2O8
Molecular Weight768.87 g/mol
Exact Mass768.36
IUPAC Nametert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid
SMILESC.CC(C(=O)O)c1ccc(Cc2ccc(C=O)nc2)cc1.CCOC(C)c1ccc(Cc2ccc(C(C)C(=O)OC(C)(C)C)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31NO3.C16H15NO3.C2HF3O2.CH4/c1-7-26-17(3)21-13-10-19(15-24-21)14-18-8-11-20(12-9-18)16(2)22(25)27-23(4,5)6;1-11(16(19)20)14-5-2-12(3-6-14)8-13-4-7-15(10-18)17-9-13;3-2(4,5)1(6)7;/h8-13,15-17H,7,14H2,1-6H3;2-7,9-11H,8H2,1H3,(H,19,20);(H,6,7);1H4
InChIKeyHLSSCURQRLFZGY-UHFFFAOYSA-N
XLogP9.16
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
CID 166626296
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Methyl 5-[4-[cyclopropyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 89995616
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
CID 166626133
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
Ethyl 5-(p-tolyl)picolinate
CID 137643791
Penicolinate A
CID 71521891
Penicolinate B
CID 71521892
Penicolinate C
CID 71521893
Isoquinolylphenylmethyl 4-methylbenzoate
CID 3710779
(3,3-Difluoro-1-naphthalen-2-ylpropyl) pyridine-2-carboxylate
CID 155927642
Cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate
CID 21333298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid (CID 159230774) is tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid is C.CC(C(=O)O)c1ccc(Cc2ccc(C=O)nc2)cc1.CCOC(C)c1ccc(Cc2ccc(C(C)C(=O)OC(C)(C)C)cc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid?
The InChIKey is HLSSCURQRLFZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3.C16H15NO3.C2HF3O2.CH4/c1-7-26-17(3)21-13-10-19(15-24-21)14-18-8-11-20(12-9-18)16(2)22(25)27-23(4,5)6;1-11(16(19)20)14-5-2-12(3-6-14)8-13-4-7-15(10-18)17-9-13;3-2(4,5)1(6)7;/h8-13,15-17H,7,14H2,1-6H3;2-7,9-11H,8H2,1H3,(H,19,20);(H,6,7);1H4.
What are the key properties of tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid?
tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid has a molecular weight of 768.87 g/mol, XLogP of 9.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159230774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).