butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate

C158H198Cl7N13O26S — CID 54211943

About butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate

butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate (PubChem CID 54211943) has the molecular formula C158H198Cl7N13O26S and a molecular weight of 2975.62 g/mol. Its IUPAC name is butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate.

Molecular Properties

• Compound Name: butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate
• PubChem CID: 54211943
• Molecular Formula: C158H198Cl7N13O26S
• Molecular Weight: 2975.62 g/mol
• Exact Mass: 2970.21
• IUPAC Name: butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate
• SMILES: CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(C)c(O)c1.CCCCCCCCCCCCC(Oc1ccccc1C#N)C(=O)Nc1cc(O)c(C)cc1SCCC(=O)O.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C(Cc3ccccc3)C(OCC)C2=O)c1.CCCCOC(=O)C(C)CC(C)(CC)C(=O)NC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1.Cc1ccc(OC(C(=O)Nc2cc(C)ccc2Cl)C(=O)C(C)(C)C)cc1.Cc1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(C4C(Cl)CC(Cl)CC4Cl)C(=O)C3)c2)c(C)c1
• InChI: InChI=1S/C39H53ClN2O7.C31H42N2O5S.C26H27Cl3N4O4.C22H29Cl2N3O4.C21H24ClNO3.C19H23NO3/c1-6-8-9-10-11-12-13-14-15-19-24-49-38(47)28-22-23-30(40)31(26-28)41-35(44)32(34(43)39(3,4)5)42-36(45)29(33(37(42)46)48-7-2)25-27-20-17-16-18-21-27;1-3-4-5-6-7-8-9-10-11-12-17-28(38-27-16-14-13-15-24(27)22-32)31(37)33-25-21-26(34)23(2)20-29(25)39-19-18-30(35)36;1-14-6-7-21(15(2)8-14)37-13-23(34)30-18-5-3-4-16(9-18)26(36)31-22-12-24(35)33(32-22)25-19(28)10-17(27)11-20(25)29;1-5-7-10-31-20(29)14(3)13-22(4,6-2)21(30)25-18-12-19(28)27(26-18)17-11-15(23)8-9-16(17)24;1-13-6-9-15(10-7-13)26-18(19(24)21(3,4)5)20(25)23-17-12-14(2)8-11-16(17)22;1-5-17(23-18-9-6-12(2)10-14(18)4)19(22)20-15-8-7-13(3)16(21)11-15/h16-18,20-23,26,29,32-33H,6-15,19,24-25H2,1-5H3,(H,41,44);13-16,20-21,28,34H,3-12,17-19H2,1-2H3,(H,33,37)(H,35,36);3-9,17,19-20,25H,10-13H2,1-2H3,(H,30,34)(H,31,32,36);8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,25,26,30);6-12,18H,1-5H3,(H,23,25);6-11,17,21H,5H2,1-4H3,(H,20,22)
• InChIKey: PWNLNHQWGKDFPZ-UHFFFAOYSA-N
• XLogP: 34.41
• TPSA: 540.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 64
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2975.62
LogP ≤ 5	34.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate?

The IUPAC name of butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate (CID 54211943) is butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate.

What is the SMILES notation for butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate?

The canonical SMILES for butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(C)c(O)c1.CCCCCCCCCCCCC(Oc1ccccc1C#N)C(=O)Nc1cc(O)c(C)cc1SCCC(=O)O.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C(Cc3ccccc3)C(OCC)C2=O)c1.CCCCOC(=O)C(C)CC(C)(CC)C(=O)NC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1.Cc1ccc(OC(C(=O)Nc2cc(C)ccc2Cl)C(=O)C(C)(C)C)cc1.Cc1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(C4C(Cl)CC(Cl)CC4Cl)C(=O)C3)c2)c(C)c1.

What is the InChIKey of butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate?

The InChIKey is PWNLNHQWGKDFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53ClN2O7.C31H42N2O5S.C26H27Cl3N4O4.C22H29Cl2N3O4.C21H24ClNO3.C19H23NO3/c1-6-8-9-10-11-12-13-14-15-19-24-49-38(47)28-22-23-30(40)31(26-28)41-35(44)32(34(43)39(3,4)5)42-36(45)29(33(37(42)46)48-7-2)25-27-20-17-16-18-21-27;1-3-4-5-6-7-8-9-10-11-12-17-28(38-27-16-14-13-15-24(27)22-32)31(37)33-25-21-26(34)23(2)20-29(25)39-19-18-30(35)36;1-14-6-7-21(15(2)8-14)37-13-23(34)30-18-5-3-4-16(9-18)26(36)31-22-12-24(35)33(32-22)25-19(28)10-17(27)11-20(25)29;1-5-7-10-31-20(29)14(3)13-22(4,6-2)21(30)25-18-12-19(28)27(26-18)17-11-15(23)8-9-16(17)24;1-13-6-9-15(10-7-13)26-18(19(24)21(3,4)5)20(25)23-17-12-14(2)8-11-16(17)22;1-5-17(23-18-9-6-12(2)10-14(18)4)19(22)20-15-8-7-13(3)16(21)11-15/h16-18,20-23,26,29,32-33H,6-15,19,24-25H2,1-5H3,(H,41,44);13-16,20-21,28,34H,3-12,17-19H2,1-2H3,(H,33,37)(H,35,36);3-9,17,19-20,25H,10-13H2,1-2H3,(H,30,34)(H,31,32,36);8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,25,26,30);6-12,18H,1-5H3,(H,23,25);6-11,17,21H,5H2,1-4H3,(H,20,22).

What are the key properties of butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate?

butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate has a molecular weight of 2975.62 g/mol, XLogP of 34.41, 64 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[1-(2,5-dichlorophenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]-2,4-dimethylhexanoate;N-(2-chloro-5-methylphenyl)-4,4-dimethyl-2-(4-methylphenoxy)-3-oxopentanamide;3-[2-[2-(2-cyanophenoxy)tetradecanoylamino]-4-hydroxy-5-methylphenyl]sulfanylpropanoic acid;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorocyclohexyl)-4H-pyrazol-3-yl]benzamide;2-(2,4-dimethylphenoxy)-N-(3-hydroxy-4-methylphenyl)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxopyrrolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 54211943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).