CID 155723364

C17H11BBr2O7 — CID 155723364

IUPAC—
SMILES[B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc12
InChIInChI=1S/C17H11BBr2O7/c18-11-15(25)16(26)14(24)10-9(8(1-2-21)27-17(10)11)12(22)5-3-6(19)13(23)7(20)4-5/h3-4,21,23-26H,1-2H2
InChIKeyQARYYOKRPXCTIA-UHFFFAOYSA-N
MW497.89 g/mol
LogP2.34
Rot. Bonds4

About CID 155723364

CID 155723364 (PubChem CID 155723364) has the molecular formula C17H11BBr2O7 and a molecular weight of 497.89 g/mol.

Molecular Properties

Compound NameCID 155723364
PubChem CID155723364
Molecular FormulaC17H11BBr2O7
Molecular Weight497.89 g/mol
Exact Mass495.90
IUPAC Name—
SMILES[B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc12
InChIInChI=1S/C17H11BBr2O7/c18-11-15(25)16(26)14(24)10-9(8(1-2-21)27-17(10)11)12(22)5-3-6(19)13(23)7(20)4-5/h3-4,21,23-26H,1-2H2
InChIKeyQARYYOKRPXCTIA-UHFFFAOYSA-N
XLogP2.34
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

CID 155723306
CID 155723306
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 155723310
CID 155723310
CID 155723329
CID 155723329
CID 155723396
CID 155723396
[2,6-dibromo-4-(2-ethyl-4,5,6,7-tetrahydroxy-1-benzofuran-3-carbonyl)phenyl] acetate
CID 146659751
(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
(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 155723364?
The IUPAC name of CID 155723364 (CID 155723364) is not available.
What is the SMILES notation for CID 155723364?
The canonical SMILES for CID 155723364 is [B]c1c(O)c(O)c(O)c2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CCO)oc12.
What is the InChIKey of CID 155723364?
The InChIKey is QARYYOKRPXCTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BBr2O7/c18-11-15(25)16(26)14(24)10-9(8(1-2-21)27-17(10)11)12(22)5-3-6(19)13(23)7(20)4-5/h3-4,21,23-26H,1-2H2.
What are the key properties of CID 155723364?
CID 155723364 has a molecular weight of 497.89 g/mol, XLogP of 2.34, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155723364 is sourced from PubChem (CID 155723364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).