CID 155723306

C17H9B3Br2O5 — CID 155723306

IUPAC—
SMILES[B]c1c(O)c([B])c2oc(CCO)c(C(=O)c3cc(Br)c(O)c(Br)c3)c2c1[B]
InChIInChI=1S/C17H9B3Br2O5/c18-11-10-9(14(24)5-3-6(21)15(25)7(22)4-5)8(1-2-23)27-17(10)13(20)16(26)12(11)19/h3-4,23,25-26H,1-2H2
InChIKeyHJYILRIDWMQVGK-UHFFFAOYSA-N
MW485.50 g/mol
LogP0.52
Rot. Bonds4

About CID 155723306

CID 155723306 (PubChem CID 155723306) has the molecular formula C17H9B3Br2O5 and a molecular weight of 485.50 g/mol.

Molecular Properties

Compound NameCID 155723306
PubChem CID155723306
Molecular FormulaC17H9B3Br2O5
Molecular Weight485.50 g/mol
Exact Mass483.91
IUPAC Name—
SMILES[B]c1c(O)c([B])c2oc(CCO)c(C(=O)c3cc(Br)c(O)c(Br)c3)c2c1[B]
InChIInChI=1S/C17H9B3Br2O5/c18-11-10-9(14(24)5-3-6(21)15(25)7(22)4-5)8(1-2-23)27-17(10)13(20)16(26)12(11)19/h3-4,23,25-26H,1-2H2
InChIKeyHJYILRIDWMQVGK-UHFFFAOYSA-N
XLogP0.52
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 155723364
CID 155723364
CID 162387133
CID 162387133
(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
CID 155723305
CID 155723329
CID 155723329
CID 155723396
CID 155723396
CID 155723310
CID 155723310
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
CID 146659751
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
CID 169442050
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-diazonium
CID 175473718

Frequently Asked Questions

What is the IUPAC name of CID 155723306?
The IUPAC name of CID 155723306 (CID 155723306) is not available.
What is the SMILES notation for CID 155723306?
The canonical SMILES for CID 155723306 is [B]c1c(O)c([B])c2oc(CCO)c(C(=O)c3cc(Br)c(O)c(Br)c3)c2c1[B].
What is the InChIKey of CID 155723306?
The InChIKey is HJYILRIDWMQVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9B3Br2O5/c18-11-10-9(14(24)5-3-6(21)15(25)7(22)4-5)8(1-2-23)27-17(10)13(20)16(26)12(11)19/h3-4,23,25-26H,1-2H2.
What are the key properties of CID 155723306?
CID 155723306 has a molecular weight of 485.50 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155723306 is sourced from PubChem (CID 155723306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).