2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol

C19H20Br4O3 — CID 21051632

IUPAC2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol
SMILESCOC(O)COc1cc(Br)c(C(C)(C)c2c(Br)cc(C)cc2Br)c(Br)c1
InChIInChI=1S/C19H20Br4O3/c1-10-5-12(20)17(13(21)6-10)19(2,3)18-14(22)7-11(8-15(18)23)26-9-16(24)25-4/h5-8,16,24H,9H2,1-4H3
InChIKeyIPAGDARDNKRFJE-UHFFFAOYSA-N
MW615.98 g/mol
LogP6.71
Rot. Bonds6

About 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol

2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol (PubChem CID 21051632) has the molecular formula C19H20Br4O3 and a molecular weight of 615.98 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol
PubChem CID21051632
Molecular FormulaC19H20Br4O3
Molecular Weight615.98 g/mol
Exact Mass611.81
IUPAC Name2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol
SMILESCOC(O)COc1cc(Br)c(C(C)(C)c2c(Br)cc(C)cc2Br)c(Br)c1
InChIInChI=1S/C19H20Br4O3/c1-10-5-12(20)17(13(21)6-10)19(2,3)18-14(22)7-11(8-15(18)23)26-9-16(24)25-4/h5-8,16,24H,9H2,1-4H3
InChIKeyIPAGDARDNKRFJE-UHFFFAOYSA-N
XLogP6.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.98
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol?
The IUPAC name of 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol (CID 21051632) is 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol?
The canonical SMILES for 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol is COC(O)COc1cc(Br)c(C(C)(C)c2c(Br)cc(C)cc2Br)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol?
The InChIKey is IPAGDARDNKRFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br4O3/c1-10-5-12(20)17(13(21)6-10)19(2,3)18-14(22)7-11(8-15(18)23)26-9-16(24)25-4/h5-8,16,24H,9H2,1-4H3.
What are the key properties of 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol?
2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol has a molecular weight of 615.98 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol is sourced from PubChem (CID 21051632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).