2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione

C142H109Cl2F5N10O16 — CID 158907986

About 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione

2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione (PubChem CID 158907986) has the molecular formula C142H109Cl2F5N10O16 and a molecular weight of 2377.38 g/mol. Its IUPAC name is 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione.

Molecular Properties

• Compound Name: 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione
• PubChem CID: 158907986
• Molecular Formula: C142H109Cl2F5N10O16
• Molecular Weight: 2377.38 g/mol
• Exact Mass: 2374.73
• IUPAC Name: 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione
• SMILES: CC(C(=O)Cc1ccc(C#N)cc1)C(=O)Cc1ccc(C#N)cc1.Cc1ccc(CC(=O)C(F)C(=O)Cc2ccc(Oc3ccccc3)cc2)cc1.N#Cc1ccc(CC(=O)C(F)C(=O)Cc2ccc(Oc3ccccc3)cc2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2ccc(C#N)c(Cl)c2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2ccc(C#N)nc2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2ccc(C(F)(F)F)cc2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C24H18FNO3.C24H21FO3.C20H16N2O2.C19H13ClN2O2.C19H14F3NO2.C18H14ClNO2.C18H13N3O2/c25-24(22(27)14-17-6-8-19(16-26)9-7-17)23(28)15-18-10-12-21(13-11-18)29-20-4-2-1-3-5-20;1-17-7-9-18(10-8-17)15-22(26)24(25)23(27)16-19-11-13-21(14-12-19)28-20-5-3-2-4-6-20;1-14(19(23)10-15-2-6-17(12-21)7-3-15)20(24)11-16-4-8-18(13-22)9-5-16;20-19-9-15(5-6-16(19)12-22)8-18(24)10-17(23)7-13-1-3-14(11-21)4-2-13;20-19(21,22)16-7-5-14(6-8-16)10-18(25)11-17(24)9-13-1-3-15(12-23)4-2-13;19-16-3-1-2-15(8-16)10-18(22)11-17(21)9-13-4-6-14(12-20)7-5-13;19-10-14-3-1-13(2-4-14)7-17(22)9-18(23)8-15-5-6-16(11-20)21-12-15/h1-13,24H,14-15H2;2-14,24H,15-16H2,1H3;2-9,14H,10-11H2,1H3;1-6,9H,7-8,10H2;1-8H,9-11H2;1-8H,9-11H2;1-6,12H,7-9H2
• InChIKey: JGHBIRCYCCHCCN-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 484.44 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 46
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2377.38
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione?

The IUPAC name of 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione (CID 158907986) is 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione.

What is the SMILES notation for 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione?

The canonical SMILES for 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione is CC(C(=O)Cc1ccc(C#N)cc1)C(=O)Cc1ccc(C#N)cc1.Cc1ccc(CC(=O)C(F)C(=O)Cc2ccc(Oc3ccccc3)cc2)cc1.N#Cc1ccc(CC(=O)C(F)C(=O)Cc2ccc(Oc3ccccc3)cc2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2ccc(C#N)c(Cl)c2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2ccc(C#N)nc2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2ccc(C(F)(F)F)cc2)cc1.N#Cc1ccc(CC(=O)CC(=O)Cc2cccc(Cl)c2)cc1.

What is the InChIKey of 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione?

The InChIKey is JGHBIRCYCCHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3.C24H21FO3.C20H16N2O2.C19H13ClN2O2.C19H14F3NO2.C18H14ClNO2.C18H13N3O2/c25-24(22(27)14-17-6-8-19(16-26)9-7-17)23(28)15-18-10-12-21(13-11-18)29-20-4-2-1-3-5-20;1-17-7-9-18(10-8-17)15-22(26)24(25)23(27)16-19-11-13-21(14-12-19)28-20-5-3-2-4-6-20;1-14(19(23)10-15-2-6-17(12-21)7-3-15)20(24)11-16-4-8-18(13-22)9-5-16;20-19-9-15(5-6-16(19)12-22)8-18(24)10-17(23)7-13-1-3-14(11-21)4-2-13;20-19(21,22)16-7-5-14(6-8-16)10-18(25)11-17(24)9-13-1-3-15(12-23)4-2-13;19-16-3-1-2-15(8-16)10-18(22)11-17(21)9-13-4-6-14(12-20)7-5-13;19-10-14-3-1-13(2-4-14)7-17(22)9-18(23)8-15-5-6-16(11-20)21-12-15/h1-13,24H,14-15H2;2-14,24H,15-16H2,1H3;2-9,14H,10-11H2,1H3;1-6,9H,7-8,10H2;1-8H,9-11H2;1-8H,9-11H2;1-6,12H,7-9H2.

What are the key properties of 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione?

2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione has a molecular weight of 2377.38 g/mol, XLogP of 25.60, 46 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-(4-cyanophenyl)-2,4-dioxopentyl]benzonitrile;4-[5-(3-chlorophenyl)-2,4-dioxopentyl]benzonitrile;5-[5-(4-cyanophenyl)-2,4-dioxopentyl]pyridine-2-carbonitrile;4-[5-(4-cyanophenyl)-3-methyl-2,4-dioxopentyl]benzonitrile;4-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pentyl]benzonitrile;4-[3-fluoro-2,4-dioxo-5-(4-phenoxyphenyl)pentyl]benzonitrile;3-fluoro-1-(4-methylphenyl)-5-(4-phenoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 158907986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).