(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate

C35H28BrNO10 — CID 85352243

About (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate

(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate (PubChem CID 85352243) has the molecular formula C35H28BrNO10 and a molecular weight of 702.51 g/mol. Its IUPAC name is (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate.

Molecular Properties

• Compound Name: (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
• PubChem CID: 85352243
• Molecular Formula: C35H28BrNO10
• Molecular Weight: 702.51 g/mol
• Exact Mass: 701.09
• IUPAC Name: (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
• SMILES: NC(=O)C1(Br)OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H28BrNO10/c36-35(34(37)42)29(46-33(41)25-19-11-4-12-20-25)28(45-32(40)24-17-9-3-10-18-24)27(44-31(39)23-15-7-2-8-16-23)26(47-35)21-43-30(38)22-13-5-1-6-14-22/h1-20,26-29H,21H2,(H2,37,42)
• InChIKey: JLJFLPFAJUXAPY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 157.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate?

The IUPAC name of (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate (CID 85352243) is (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate.

What is the SMILES notation for (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate?

The canonical SMILES for (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate is NC(=O)C1(Br)OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate?

The InChIKey is JLJFLPFAJUXAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrNO10/c36-35(34(37)42)29(46-33(41)25-19-11-4-12-20-25)28(45-32(40)24-17-9-3-10-18-24)27(44-31(39)23-15-7-2-8-16-23)26(47-35)21-43-30(38)22-13-5-1-6-14-22/h1-20,26-29H,21H2,(H2,37,42).

What are the key properties of (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate?

(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate has a molecular weight of 702.51 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate is sourced from PubChem (CID 85352243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).