(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol

C17H19BrO2 — CID 78944847

IUPAC(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol
SMILESCc1cc(C)c(C)c(Oc2ccc([C@H](C)O)cc2Br)c1
InChIInChI=1S/C17H19BrO2/c1-10-7-11(2)12(3)17(8-10)20-16-6-5-14(13(4)19)9-15(16)18/h5-9,13,19H,1-4H3/t13-/m0/s1
InChIKeyDDQKAZCMPYLAHB-ZDUSSCGKSA-N
MW335.24 g/mol
LogP5.22
Rot. Bonds3

About (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol

(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol (PubChem CID 78944847) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol
PubChem CID78944847
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol
SMILESCc1cc(C)c(C)c(Oc2ccc([C@H](C)O)cc2Br)c1
InChIInChI=1S/C17H19BrO2/c1-10-7-11(2)12(3)17(8-10)20-16-6-5-14(13(4)19)9-15(16)18/h5-9,13,19H,1-4H3/t13-/m0/s1
InChIKeyDDQKAZCMPYLAHB-ZDUSSCGKSA-N
XLogP5.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-bromo-4-(4-bromo-2,5-dichlorophenoxy)phenyl]ethanol
CID 107659040
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
CID 107658967
1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
CID 115402404
1-[3-bromo-4-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 63539732
(1R)-1-[3-bromo-4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]phenyl]ethanol
CID 103175174
(1S)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanol
CID 55221480
(1R)-1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100123
(1S)-1-[3-bromo-4-(4-tert-butylphenoxy)phenyl]ethanol
CID 78944751
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanol
CID 55183060
1-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]ethanol
CID 62912366
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
(1R)-1-[3-bromo-4-[2-(2-hydroxyethyl)phenoxy]phenyl]ethanol
CID 107712787

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol (CID 78944847) is (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol is Cc1cc(C)c(C)c(Oc2ccc([C@H](C)O)cc2Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol?
The InChIKey is DDQKAZCMPYLAHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-10-7-11(2)12(3)17(8-10)20-16-6-5-14(13(4)19)9-15(16)18/h5-9,13,19H,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol?
(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol has a molecular weight of 335.24 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol is sourced from PubChem (CID 78944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).