4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol

C15H21BrO4 — CID 167767404

IUPAC4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol
SMILESCc1cc(Br)ccc1OCC(O)CC1(O)CCOCC1
InChIInChI=1S/C15H21BrO4/c1-11-8-12(16)2-3-14(11)20-10-13(17)9-15(18)4-6-19-7-5-15/h2-3,8,13,17-18H,4-7,9-10H2,1H3
InChIKeyKPTKSROOGLXGTQ-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.43
Rot. Bonds5

About 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol

4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol (PubChem CID 167767404) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol.

Molecular Properties

Compound Name4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol
PubChem CID167767404
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol
SMILESCc1cc(Br)ccc1OCC(O)CC1(O)CCOCC1
InChIInChI=1S/C15H21BrO4/c1-11-8-12(16)2-3-14(11)20-10-13(17)9-15(18)4-6-19-7-5-15/h2-3,8,13,17-18H,4-7,9-10H2,1H3
InChIKeyKPTKSROOGLXGTQ-UHFFFAOYSA-N
XLogP2.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
4-(4-bromo-2-methylphenyl)oxan-4-ol
CID 171367092
4-bromo-1-(3-bromo-2-methylpropoxy)-2-methylbenzene
CID 64995954
4-[(3-bromo-4-methylphenoxy)methyl]oxan-4-ol
CID 167959882
1-(2-aminophenyl)-2-(4-bromo-2-methylphenoxy)ethanol
CID 63216911
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
1-(2,4-dimethylphenoxy)-3-(morpholin-4-ylamino)propan-2-ol
CID 83021283
(2R)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767536
(2S)-1-(2,4-dimethylphenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 39767533
1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
CID 60897977
4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 78928486

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol?
The IUPAC name of 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol (CID 167767404) is 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol.
What is the SMILES notation for 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol?
The canonical SMILES for 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol is Cc1cc(Br)ccc1OCC(O)CC1(O)CCOCC1.
What is the InChIKey of 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol?
The InChIKey is KPTKSROOGLXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-11-8-12(16)2-3-14(11)20-10-13(17)9-15(18)4-6-19-7-5-15/h2-3,8,13,17-18H,4-7,9-10H2,1H3.
What are the key properties of 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol?
4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol has a molecular weight of 345.23 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-methylphenoxy)-2-hydroxypropyl]oxan-4-ol is sourced from PubChem (CID 167767404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).