benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde

C128H153BCl6F3N21O11 — CID 157488787

About benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde

benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 157488787) has the molecular formula C128H153BCl6F3N21O11 and a molecular weight of 2442.29 g/mol. Its IUPAC name is benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157488787
• Molecular Formula: C128H153BCl6F3N21O11
• Molecular Weight: 2442.29 g/mol
• Exact Mass: 2438.02
• IUPAC Name: benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C.CCN(CC)CC.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccccc2)c2ccccc12.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(Cl)c2ccccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccccc12.ClCCl.Clc1nnc(Cl)c2ccccc12.O=C(Cl)c1ccccc1.O=CC(F)(F)F.OB(O)c1ccccc1
• InChI: InChI=1S/C26H24N4O.C24H28N4O2.C19H20N4.C18H23ClN4O2.C10H20N2O2.C8H4Cl2N2.C7H5ClO.C6H7BO2.C6H15N.C2HF3O.CH2Cl2.CH4/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20;1-17-16-27(23(29)30-24(2,3)4)14-15-28(17)22-20-13-9-8-12-19(20)21(25-26-22)18-10-6-5-7-11-18;1-14-13-20-11-12-23(14)19-17-10-6-5-9-16(17)18(21-22-19)15-7-3-2-4-8-15;1-12-11-22(17(24)25-18(2,3)4)9-10-23(12)16-14-8-6-5-7-13(14)15(19)20-21-16;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;9-7-5-3-1-2-4-6(5)8(10)12-11-7;2*8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;3-2(4,5)1-6;2-1-3;/h2-15,19H,16-18H2,1H3;5-13,17H,14-16H2,1-4H3;2-10,14,20H,11-13H2,1H3;5-8,12H,9-11H2,1-4H3;8,11H,5-7H2,1-4H3;1-4H;1-5H;1-5,8-9H;4-6H2,1-3H3;1H;1H2;1H4/t19-;17-;14-;12-;8-;;;;;;;/m11111......./s1
• InChIKey: BXAIQJRHNGNAON-MEHHQDMISA-N
• XLogP: 25.95
• TPSA: 352.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 13
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2442.29
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde (CID 157488787) is benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde is C.CCN(CC)CC.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(-c2ccccc2)c2ccccc12.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1nnc(Cl)c2ccccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccccc2)c2ccccc12.C[C@@H]1CNCCN1c1nnc(-c2ccccc2)c2ccccc12.ClCCl.Clc1nnc(Cl)c2ccccc12.O=C(Cl)c1ccccc1.O=CC(F)(F)F.OB(O)c1ccccc1.

What is the InChIKey of benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is BXAIQJRHNGNAON-MEHHQDMISA-N. The full InChI is InChI=1S/C26H24N4O.C24H28N4O2.C19H20N4.C18H23ClN4O2.C10H20N2O2.C8H4Cl2N2.C7H5ClO.C6H7BO2.C6H15N.C2HF3O.CH2Cl2.CH4/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20;1-17-16-27(23(29)30-24(2,3)4)14-15-28(17)22-20-13-9-8-12-19(20)21(25-26-22)18-10-6-5-7-11-18;1-14-13-20-11-12-23(14)19-17-10-6-5-9-16(17)18(21-22-19)15-7-3-2-4-8-15;1-12-11-22(17(24)25-18(2,3)4)9-10-23(12)16-14-8-6-5-7-13(14)15(19)20-21-16;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;9-7-5-3-1-2-4-6(5)8(10)12-11-7;2*8-7(9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;3-2(4,5)1-6;2-1-3;/h2-15,19H,16-18H2,1H3;5-13,17H,14-16H2,1-4H3;2-10,14,20H,11-13H2,1H3;5-8,12H,9-11H2,1-4H3;8,11H,5-7H2,1-4H3;1-4H;1-5H;1-5,8-9H;4-6H2,1-3H3;1H;1H2;1H4/t19-;17-;14-;12-;8-;;;;;;;/m11111......./s1.

What are the key properties of benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde?

benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2442.29 g/mol, XLogP of 25.95, 13 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;tert-butyl (3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;dichloromethane;1,4-dichlorophthalazine;N,N-diethylethanamine;methane;[(3R)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-phenylmethanone;1-[(2R)-2-methylpiperazin-1-yl]-4-phenylphthalazine;phenylboronic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157488787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).