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1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol

C14H21BrO4 — CID 63987177

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1ccc(Br)cc1C(C)O
InChIInChI=1S/C14H21BrO4/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9-10,12,16-17H,7-8H2,1-3H3
InChIKeyPWIHQGYFPHFXAP-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.67
Rot. Bonds7

About 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol

1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 63987177) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID63987177
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1ccc(Br)cc1C(C)O
InChIInChI=1S/C14H21BrO4/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9-10,12,16-17H,7-8H2,1-3H3
InChIKeyPWIHQGYFPHFXAP-UHFFFAOYSA-N
XLogP2.67
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol (CID 63987177) is 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)COc1ccc(Br)cc1C(C)O.
What is the InChIKey of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is PWIHQGYFPHFXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO4/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9-10,12,16-17H,7-8H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 333.22 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63987177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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