N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide

C27H35BBr2N2O5 — CID 140887110

About N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide

N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide (PubChem CID 140887110) has the molecular formula C27H35BBr2N2O5 and a molecular weight of 638.21 g/mol. Its IUPAC name is N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide.

Molecular Properties

• Compound Name: N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide
• PubChem CID: 140887110
• Molecular Formula: C27H35BBr2N2O5
• Molecular Weight: 638.21 g/mol
• Exact Mass: 636.10
• IUPAC Name: N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide
• SMILES: COc1cccc(C(=O)NN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(Br)Br)c2)C(C)(C)C)c1C
• InChI: InChI=1S/C27H35BBr2N2O5/c1-16-18(11-10-12-21(16)35-9)23(33)31-32(25(2,3)4)24(34)17-13-14-20(19(15-17)22(29)30)28-36-26(5,6)27(7,8)37-28/h10-15,22H,1-9H3,(H,31,33)
• InChIKey: UTDYOPWZGLZDSV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.21
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide?

The IUPAC name of N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide (CID 140887110) is N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide.

What is the SMILES notation for N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide?

The canonical SMILES for N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide is COc1cccc(C(=O)NN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(C(Br)Br)c2)C(C)(C)C)c1C.

What is the InChIKey of N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide?

The InChIKey is UTDYOPWZGLZDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BBr2N2O5/c1-16-18(11-10-12-21(16)35-9)23(33)31-32(25(2,3)4)24(34)17-13-14-20(19(15-17)22(29)30)28-36-26(5,6)27(7,8)37-28/h10-15,22H,1-9H3,(H,31,33).

What are the key properties of N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide?

N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide has a molecular weight of 638.21 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-tert-butyl-N'-[3-(dibromomethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-3-methoxy-2-methylbenzohydrazide is sourced from PubChem (CID 140887110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).