CID 155723378

C22H18BBr3O8 — CID 155723378

IUPAC—
SMILESCC=O.[B]c1c(OC(C)=O)c(O)c2oc(C(C)Br)c(C(=O)c3cc(Br)c(OC)c(Br)c3)c2c1O
InChIInChI=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
InChIKeyIGGKWDHRXJASPN-UHFFFAOYSA-N
MW660.90 g/mol
LogP4.99
Rot. Bonds5

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 NameCID 155723378
PubChem CID155723378
Molecular FormulaC22H18BBr3O8
Molecular Weight660.90 g/mol
Exact Mass657.86
IUPAC Name—
SMILESCC=O.[B]c1c(OC(C)=O)c(O)c2oc(C(C)Br)c(C(=O)c3cc(Br)c(OC)c(Br)c3)c2c1O
InChIInChI=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
InChIKeyIGGKWDHRXJASPN-UHFFFAOYSA-N
XLogP4.99
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.90
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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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).