(1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol

C19H23BrO6 — CID 71575490

IUPAC(1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc(Br)ccc1O[C@H](C)[C@@H](O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H23BrO6/c1-11(26-14-7-6-13(20)10-15(14)22-2)18(21)12-8-16(23-3)19(25-5)17(9-12)24-4/h6-11,18,21H,1-5H3/t11-,18-/m1/s1
InChIKeyLEACDHCZUHHILG-ADLMAVQZSA-N
MW427.29 g/mol
LogP3.98
Rot. Bonds8

About (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol

(1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol (PubChem CID 71575490) has the molecular formula C19H23BrO6 and a molecular weight of 427.29 g/mol. Its IUPAC name is (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
PubChem CID71575490
Molecular FormulaC19H23BrO6
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name(1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
SMILESCOc1cc(Br)ccc1O[C@H](C)[C@@H](O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H23BrO6/c1-11(26-14-7-6-13(20)10-15(14)22-2)18(21)12-8-16(23-3)19(25-5)17(9-12)24-4/h6-11,18,21H,1-5H3/t11-,18-/m1/s1
InChIKeyLEACDHCZUHHILG-ADLMAVQZSA-N
XLogP3.98
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)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 (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
The IUPAC name of (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol (CID 71575490) is (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol.
What is the SMILES notation for (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
The canonical SMILES for (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol is COc1cc(Br)ccc1O[C@H](C)[C@@H](O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
The InChIKey is LEACDHCZUHHILG-ADLMAVQZSA-N. The full InChI is InChI=1S/C19H23BrO6/c1-11(26-14-7-6-13(20)10-15(14)22-2)18(21)12-8-16(23-3)19(25-5)17(9-12)24-4/h6-11,18,21H,1-5H3/t11-,18-/m1/s1.
What are the key properties of (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol?
(1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol has a molecular weight of 427.29 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 71575490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).