tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate

C33H37BrN4O7 — CID 91174601

About tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate (PubChem CID 91174601) has the molecular formula C33H37BrN4O7 and a molecular weight of 681.58 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate
• PubChem CID: 91174601
• Molecular Formula: C33H37BrN4O7
• Molecular Weight: 681.58 g/mol
• Exact Mass: 680.18
• IUPAC Name: tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate
• SMILES: CC(=O)N(O)N=Cc1ccc(Oc2cc(Oc3ccc(Br)cc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1
• InChI: InChI=1S/C33H37BrN4O7/c1-21(39)38(42)35-20-22-5-13-27(14-6-22)43-29-17-23(18-30(19-29)44-28-15-7-24(34)8-16-28)31(40)36-25-9-11-26(12-10-25)37-32(41)45-33(2,3)4/h5-8,13-20,25-26,42H,9-12H2,1-4H3,(H,36,40)(H,37,41)
• InChIKey: WHOMVISYKNHNIN-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 138.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.58
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate (CID 91174601) is tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate is CC(=O)N(O)N=Cc1ccc(Oc2cc(Oc3ccc(Br)cc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1.

What is the InChIKey of tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate?

The InChIKey is WHOMVISYKNHNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrN4O7/c1-21(39)38(42)35-20-22-5-13-27(14-6-22)43-29-17-23(18-30(19-29)44-28-15-7-24(34)8-16-28)31(40)36-25-9-11-26(12-10-25)37-32(41)45-33(2,3)4/h5-8,13-20,25-26,42H,9-12H2,1-4H3,(H,36,40)(H,37,41).

What are the key properties of tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate has a molecular weight of 681.58 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[4-[[acetyl(hydroxy)hydrazinylidene]methyl]phenoxy]-5-(4-bromophenoxy)benzoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 91174601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).