(1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol

C16H16Br2O3 — CID 103960654

IUPAC(1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccccc1Oc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C16H16Br2O3/c1-3-13(19)10-6-4-5-7-14(10)21-16-9-11(17)15(20-2)8-12(16)18/h4-9,13,19H,3H2,1-2H3/t13-/m0/s1
InChIKeyZDHWAAGEEDDMBH-ZDUSSCGKSA-N
MW416.11 g/mol
LogP5.46
Rot. Bonds5

About (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol

(1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol (PubChem CID 103960654) has the molecular formula C16H16Br2O3 and a molecular weight of 416.11 g/mol. Its IUPAC name is (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol
PubChem CID103960654
Molecular FormulaC16H16Br2O3
Molecular Weight416.11 g/mol
Exact Mass413.95
IUPAC Name(1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol
SMILESCC[C@H](O)c1ccccc1Oc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C16H16Br2O3/c1-3-13(19)10-6-4-5-7-14(10)21-16-9-11(17)15(20-2)8-12(16)18/h4-9,13,19H,3H2,1-2H3/t13-/m0/s1
InChIKeyZDHWAAGEEDDMBH-ZDUSSCGKSA-N
XLogP5.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.11
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-(2-methoxyphenoxy)phenyl]propan-1-ol
CID 103960501
(1R)-1-[2-(2-bromophenoxy)phenyl]propan-1-ol
CID 113359072
(1R)-1-[2-(2-bromo-4-methylphenoxy)phenyl]propan-1-ol
CID 103960518
(1S)-1-[2-(2-bromo-4-chlorophenoxy)phenyl]propan-1-ol
CID 103960517
(1R)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanamine
CID 79403679
1-[2-(4-bromo-2-chlorophenoxy)phenyl]propan-1-ol
CID 112679109
1-[2-(2-propoxyphenoxy)phenyl]propan-1-ol
CID 115996062
(1R)-1-[2-(2,3,5-trimethylphenoxy)phenyl]propan-1-ol
CID 103960528
1-[2-(3-bromo-5-fluorophenoxy)phenyl]propan-1-ol
CID 112679142
2-bromo-1-(2-methoxyphenyl)ethanol
CID 53441093
(1R)-1-[2-(2,3-dichlorophenoxy)phenyl]propan-1-ol
CID 103960427
(1R)-1-[2-[4-(hydroxymethyl)phenoxy]phenyl]propan-1-ol
CID 103960590

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol?
The IUPAC name of (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol (CID 103960654) is (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol?
The canonical SMILES for (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol is CC[C@H](O)c1ccccc1Oc1cc(Br)c(OC)cc1Br.
What is the InChIKey of (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol?
The InChIKey is ZDHWAAGEEDDMBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16Br2O3/c1-3-13(19)10-6-4-5-7-14(10)21-16-9-11(17)15(20-2)8-12(16)18/h4-9,13,19H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol?
(1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol has a molecular weight of 416.11 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]propan-1-ol is sourced from PubChem (CID 103960654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).