tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid

C68H56BrCl6N9O6 — CID 157401216

About tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid

tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 157401216) has the molecular formula C68H56BrCl6N9O6 and a molecular weight of 1387.87 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid
• PubChem CID: 157401216
• Molecular Formula: C68H56BrCl6N9O6
• Molecular Weight: 1387.87 g/mol
• Exact Mass: 1383.17
• IUPAC Name: tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(CBr)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(-c3ccncc3)nc3cc(Cl)c(Cl)cc32)cc1.Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl.O=C(O)c1ccc(Cn2c(-c3ccncc3)nc3cc(Cl)c(Cl)cc32)cc1
• InChI: InChI=1S/C24H21Cl2N3O2.C20H13Cl2N3O2.C12H15BrO2.C12H7Cl2N3/c1-24(2,3)31-23(30)17-6-4-15(5-7-17)14-29-21-13-19(26)18(25)12-20(21)28-22(29)16-8-10-27-11-9-16;21-15-9-17-18(10-16(15)22)25(19(24-17)13-5-7-23-8-6-13)11-12-1-3-14(4-2-12)20(26)27;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;13-8-5-10-11(6-9(8)14)17-12(16-10)7-1-3-15-4-2-7/h4-13H,14H2,1-3H3;1-10H,11H2,(H,26,27);4-7H,8H2,1-3H3;1-6H,(H,16,17)
• InChIKey: BNELWCRVJBPZGB-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 192.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.87
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid?

The IUPAC name of tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid (CID 157401216) is tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid.

What is the SMILES notation for tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid?

The canonical SMILES for tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid is CC(C)(C)OC(=O)c1ccc(CBr)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(-c3ccncc3)nc3cc(Cl)c(Cl)cc32)cc1.Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl.O=C(O)c1ccc(Cn2c(-c3ccncc3)nc3cc(Cl)c(Cl)cc32)cc1.

What is the InChIKey of tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid?

The InChIKey is BNELWCRVJBPZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2.C20H13Cl2N3O2.C12H15BrO2.C12H7Cl2N3/c1-24(2,3)31-23(30)17-6-4-15(5-7-17)14-29-21-13-19(26)18(25)12-20(21)28-22(29)16-8-10-27-11-9-16;21-15-9-17-18(10-16(15)22)25(19(24-17)13-5-7-23-8-6-13)11-12-1-3-14(4-2-12)20(26)27;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;13-8-5-10-11(6-9(8)14)17-12(16-10)7-1-3-15-4-2-7/h4-13H,14H2,1-3H3;1-10H,11H2,(H,26,27);4-7H,8H2,1-3H3;1-6H,(H,16,17).

What are the key properties of tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid?

tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 1387.87 g/mol, XLogP of 19.03, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(bromomethyl)benzoate;tert-butyl 4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoate;5,6-dichloro-2-pyridin-4-yl-1H-benzimidazole;4-[(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 157401216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).