3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol

C21H24Br4O4 — CID 3084574

IUPAC3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol
SMILESCOCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCO)c(Br)c2)cc1Br
InChIInChI=1S/C21H24Br4O4/c1-21(2,13-9-15(22)19(16(23)10-13)28-6-4-5-26)14-11-17(24)20(18(25)12-14)29-8-7-27-3/h9-12,26H,4-8H2,1-3H3
InChIKeyUTMWVHZWNKBNKF-UHFFFAOYSA-N
MW660.03 g/mol
LogP6.85
Rot. Bonds10

About 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol

3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol (PubChem CID 3084574) has the molecular formula C21H24Br4O4 and a molecular weight of 660.03 g/mol. Its IUPAC name is 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol
PubChem CID3084574
Molecular FormulaC21H24Br4O4
Molecular Weight660.03 g/mol
Exact Mass655.84
IUPAC Name3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol
SMILESCOCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCO)c(Br)c2)cc1Br
InChIInChI=1S/C21H24Br4O4/c1-21(2,13-9-15(22)19(16(23)10-13)28-6-4-5-26)14-11-17(24)20(18(25)12-14)29-8-7-27-3/h9-12,26H,4-8H2,1-3H3
InChIKeyUTMWVHZWNKBNKF-UHFFFAOYSA-N
XLogP6.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.03
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol (CID 3084574) is 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol is COCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCO)c(Br)c2)cc1Br.
What is the InChIKey of 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
The InChIKey is UTMWVHZWNKBNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br4O4/c1-21(2,13-9-15(22)19(16(23)10-13)28-6-4-5-26)14-11-17(24)20(18(25)12-14)29-8-7-27-3/h9-12,26H,4-8H2,1-3H3.
What are the key properties of 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol?
3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol has a molecular weight of 660.03 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 3084574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).