(1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol

C18H21BrO5 — CID 71574101

IUPAC(1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc([C@@H](O)[C@@H](C)Oc2ccc(Br)cc2OC)cc1OC
InChIInChI=1S/C18H21BrO5/c1-11(24-15-8-6-13(19)10-17(15)23-4)18(20)12-5-7-14(21-2)16(9-12)22-3/h5-11,18,20H,1-4H3/t11-,18+/m1/s1
InChIKeyMJVLBBJIJRRXJH-ZMZPIMSZSA-N
MW397.27 g/mol
LogP3.98
Rot. Bonds7

About (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol

(1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol (PubChem CID 71574101) has the molecular formula C18H21BrO5 and a molecular weight of 397.27 g/mol. Its IUPAC name is (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol
PubChem CID71574101
Molecular FormulaC18H21BrO5
Molecular Weight397.27 g/mol
Exact Mass396.06
IUPAC Name(1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc([C@@H](O)[C@@H](C)Oc2ccc(Br)cc2OC)cc1OC
InChIInChI=1S/C18H21BrO5/c1-11(24-15-8-6-13(19)10-17(15)23-4)18(20)12-5-7-14(21-2)16(9-12)22-3/h5-11,18,20H,1-4H3/t11-,18+/m1/s1
InChIKeyMJVLBBJIJRRXJH-ZMZPIMSZSA-N
XLogP3.98
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol?
The IUPAC name of (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol (CID 71574101) is (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol.
What is the SMILES notation for (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol?
The canonical SMILES for (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol is COc1ccc([C@@H](O)[C@@H](C)Oc2ccc(Br)cc2OC)cc1OC.
What is the InChIKey of (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol?
The InChIKey is MJVLBBJIJRRXJH-ZMZPIMSZSA-N. The full InChI is InChI=1S/C18H21BrO5/c1-11(24-15-8-6-13(19)10-17(15)23-4)18(20)12-5-7-14(21-2)16(9-12)22-3/h5-11,18,20H,1-4H3/t11-,18+/m1/s1.
What are the key properties of (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol?
(1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol has a molecular weight of 397.27 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4-dimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 71574101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).