CID 155723396

C18H13BBr2O8 — CID 155723396

IUPAC—
SMILES[B]c1c(OC)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(C(O)CO)oc12
InChIInChI=1S/C18H13BBr2O8/c1-28-18-11(19)17-10(14(26)15(18)27)9(16(29-17)8(23)4-22)12(24)5-2-6(20)13(25)7(21)3-5/h2-3,8,22-23,25-27H,4H2,1H3
InChIKeyXCGRQYYZGXSKOP-UHFFFAOYSA-N
MW527.91 g/mol
LogP2.13
Rot. Bonds5

About CID 155723396

CID 155723396 (PubChem CID 155723396) has the molecular formula C18H13BBr2O8 and a molecular weight of 527.91 g/mol.

Molecular Properties

Compound NameCID 155723396
PubChem CID155723396
Molecular FormulaC18H13BBr2O8
Molecular Weight527.91 g/mol
Exact Mass525.91
IUPAC Name—
SMILES[B]c1c(OC)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(C(O)CO)oc12
InChIInChI=1S/C18H13BBr2O8/c1-28-18-11(19)17-10(14(26)15(18)27)9(16(29-17)8(23)4-22)12(24)5-2-6(20)13(25)7(21)3-5/h2-3,8,22-23,25-27H,4H2,1H3
InChIKeyXCGRQYYZGXSKOP-UHFFFAOYSA-N
XLogP2.13
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.91
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3,5-dibromo-4-hydroxyphenyl)-[4,5,7-trihydroxy-2-(2-hydroxyethyl)-6-methoxy-1-benzofuran-3-yl]methanone
CID 155723305
CID 155723378
CID 155723378
CID 155723364
CID 155723364
CID 155723310
CID 155723310
CID 155723306
CID 155723306
CID 155723329
CID 155723329
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
CID 146659751
(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
(6-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512090
(5-bromo-2-ethyl-1-benzofuran-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 71512091
CID 162387133
CID 162387133
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;molecular hydrogen
CID 158208246

Frequently Asked Questions

What is the IUPAC name of CID 155723396?
The IUPAC name of CID 155723396 (CID 155723396) is not available.
What is the SMILES notation for CID 155723396?
The canonical SMILES for CID 155723396 is [B]c1c(OC)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(C(O)CO)oc12.
What is the InChIKey of CID 155723396?
The InChIKey is XCGRQYYZGXSKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BBr2O8/c1-28-18-11(19)17-10(14(26)15(18)27)9(16(29-17)8(23)4-22)12(24)5-2-6(20)13(25)7(21)3-5/h2-3,8,22-23,25-27H,4H2,1H3.
What are the key properties of CID 155723396?
CID 155723396 has a molecular weight of 527.91 g/mol, XLogP of 2.13, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155723396 is sourced from PubChem (CID 155723396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).