ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile

C36H42F2N4O8 — CID 159520912

IUPACethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile
SMILESCCO.COC(=O)C1=C(C(C)C)NC(=O)C(C#N)C1c1ccc(F)cc1.COC(=O)CC(=O)C(C)C.N#CCC#N.O=Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3.C7H5FO.C7H12O3.C3H2N2.C2H6O/c1-9(2)15-14(17(22)23-3)13(12(8-19)16(21)20-15)10-4-6-11(18)7-5-10;8-7-3-1-6(5-9)2-4-7;1-5(2)6(8)4-7(9)10-3;4-2-1-3-5;1-2-3/h4-7,9,12-13H,1-3H3,(H,20,21);1-5H;5H,4H2,1-3H3;1H2;3H,2H2,1H3
InChIKeyMBUAENMGLZAUSZ-UHFFFAOYSA-N
MW696.75 g/mol
LogP5.10
Rot. Bonds7

About ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile

ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile (PubChem CID 159520912) has the molecular formula C36H42F2N4O8 and a molecular weight of 696.75 g/mol. Its IUPAC name is ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile.

Molecular Properties

Compound Nameethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile
PubChem CID159520912
Molecular FormulaC36H42F2N4O8
Molecular Weight696.75 g/mol
Exact Mass696.30
IUPAC Nameethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile
SMILESCCO.COC(=O)C1=C(C(C)C)NC(=O)C(C#N)C1c1ccc(F)cc1.COC(=O)CC(=O)C(C)C.N#CCC#N.O=Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3.C7H5FO.C7H12O3.C3H2N2.C2H6O/c1-9(2)15-14(17(22)23-3)13(12(8-19)16(21)20-15)10-4-6-11(18)7-5-10;8-7-3-1-6(5-9)2-4-7;1-5(2)6(8)4-7(9)10-3;4-2-1-3-5;1-2-3/h4-7,9,12-13H,1-3H3,(H,20,21);1-5H;5H,4H2,1-3H3;1H2;3H,2H2,1H3
InChIKeyMBUAENMGLZAUSZ-UHFFFAOYSA-N
XLogP5.10
TPSA207.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile?
The IUPAC name of ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile (CID 159520912) is ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile.
What is the SMILES notation for ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile?
The canonical SMILES for ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile is CCO.COC(=O)C1=C(C(C)C)NC(=O)C(C#N)C1c1ccc(F)cc1.COC(=O)CC(=O)C(C)C.N#CCC#N.O=Cc1ccc(F)cc1.
What is the InChIKey of ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile?
The InChIKey is MBUAENMGLZAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3.C7H5FO.C7H12O3.C3H2N2.C2H6O/c1-9(2)15-14(17(22)23-3)13(12(8-19)16(21)20-15)10-4-6-11(18)7-5-10;8-7-3-1-6(5-9)2-4-7;1-5(2)6(8)4-7(9)10-3;4-2-1-3-5;1-2-3/h4-7,9,12-13H,1-3H3,(H,20,21);1-5H;5H,4H2,1-3H3;1H2;3H,2H2,1H3.
What are the key properties of ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile?
ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile has a molecular weight of 696.75 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-fluorobenzaldehyde;methyl 3-cyano-4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate;methyl 4-methyl-3-oxopentanoate;propanedinitrile is sourced from PubChem (CID 159520912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).