CID 155723378

C₂₂H₁₈BBr₃O₈ — CID 155723378

About CID 155723378

CID 155723378 (PubChem CID 155723378) has the molecular formula C₂₂H₁₈BBr₃O₈ and a molecular weight of 660.90 g/mol.

Molecular Properties

• Compound Name: CID 155723378
• PubChem CID: 155723378
• Molecular Formula: C₂₂H₁₈BBr₃O₈
• Molecular Weight: 660.90 g/mol
• Exact Mass: 657.86
• IUPAC Name: —
• SMILES: CC=O.[B]c1c(OC(C)=O)c(O)c2oc(C(C)Br)c(C(=O)c3cc(Br)c(OC)c(Br)c3)c2c1O
• InChI: InChI=1S/C20H14BBr3O7.C2H4O/c1-6(22)17-11(14(26)8-4-9(23)18(29-3)10(24)5-8)12-15(27)13(21)20(30-7(2)25)16(28)19(12)31-17;1-2-3/h4-6,27-28H,1-3H3;2H,1H3
• InChIKey: IGGKWDHRXJASPN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.90
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 155723378?

The IUPAC name of CID 155723378 (CID 155723378) is not available.

What is the SMILES notation for CID 155723378?

The canonical SMILES for CID 155723378 is CC=O.[B]c1c(OC(C)=O)c(O)c2oc(C(C)Br)c(C(=O)c3cc(Br)c(OC)c(Br)c3)c2c1O.

What is the InChIKey of CID 155723378?

The InChIKey is IGGKWDHRXJASPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BBr3O7.C2H4O/c1-6(22)17-11(14(26)8-4-9(23)18(29-3)10(24)5-8)12-15(27)13(21)20(30-7(2)25)16(28)19(12)31-17;1-2-3/h4-6,27-28H,1-3H3;2H,1H3.

What are the key properties of CID 155723378?

CID 155723378 has a molecular weight of 660.90 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155723378 is sourced from PubChem (CID 155723378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155723378 — identifiers, structure, computed properties (public domain)

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