2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol

C18H15Br3O3 — CID 131969872

IUPAC2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol
SMILESOCCOCCOc1cc(Br)c2c(Br)c3c(Br)cccc3cc2c1
InChIInChI=1S/C18H15Br3O3/c19-14-3-1-2-11-8-12-9-13(24-7-6-23-5-4-22)10-15(20)17(12)18(21)16(11)14/h1-3,8-10,22H,4-7H2
InChIKeyDVFWOKASPZONCL-UHFFFAOYSA-N
MW519.03 g/mol
LogP5.67
Rot. Bonds6

About 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol

2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol (PubChem CID 131969872) has the molecular formula C18H15Br3O3 and a molecular weight of 519.03 g/mol. Its IUPAC name is 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol
PubChem CID131969872
Molecular FormulaC18H15Br3O3
Molecular Weight519.03 g/mol
Exact Mass515.86
IUPAC Name2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol
SMILESOCCOCCOc1cc(Br)c2c(Br)c3c(Br)cccc3cc2c1
InChIInChI=1S/C18H15Br3O3/c19-14-3-1-2-11-8-12-9-13(24-7-6-23-5-4-22)10-15(20)17(12)18(21)16(11)14/h1-3,8-10,22H,4-7H2
InChIKeyDVFWOKASPZONCL-UHFFFAOYSA-N
XLogP5.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol?
The IUPAC name of 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol (CID 131969872) is 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol.
What is the SMILES notation for 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol?
The canonical SMILES for 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol is OCCOCCOc1cc(Br)c2c(Br)c3c(Br)cccc3cc2c1.
What is the InChIKey of 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol?
The InChIKey is DVFWOKASPZONCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br3O3/c19-14-3-1-2-11-8-12-9-13(24-7-6-23-5-4-22)10-15(20)17(12)18(21)16(11)14/h1-3,8-10,22H,4-7H2.
What are the key properties of 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol?
2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol has a molecular weight of 519.03 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5,10-tribromoanthracen-2-yl)oxyethoxy]ethanol is sourced from PubChem (CID 131969872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).