3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol

C10H13ClO4 — CID 82850685

IUPAC3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
SMILESOCc1c(Cl)cccc1OCC(O)CO
InChIInChI=1S/C10H13ClO4/c11-9-2-1-3-10(8(9)5-13)15-6-7(14)4-12/h1-3,7,12-14H,4-6H2
InChIKeyXUXFXNMMNQXORE-UHFFFAOYSA-N
MW232.66 g/mol
LogP0.56
Rot. Bonds5

About 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol

3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol (PubChem CID 82850685) has the molecular formula C10H13ClO4 and a molecular weight of 232.66 g/mol. Its IUPAC name is 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
PubChem CID82850685
Molecular FormulaC10H13ClO4
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
SMILESOCc1c(Cl)cccc1OCC(O)CO
InChIInChI=1S/C10H13ClO4/c11-9-2-1-3-10(8(9)5-13)15-6-7(14)4-12/h1-3,7,12-14H,4-6H2
InChIKeyXUXFXNMMNQXORE-UHFFFAOYSA-N
XLogP0.56
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2-chloro-6-methoxyphenoxy)propane-1,2-diol
CID 141307295
3-[2-[2-[2-(2,3-dihydroxypropoxy)phenoxy]ethoxy]phenoxy]propane-1,2-diol
CID 24843324
(2-chloro-6-pentan-3-yloxyphenyl)methanol
CID 114320524
3-(2,3-difluorophenoxy)propane-1,2-diol
CID 79838719
[2-chloro-6-[3-(dimethylamino)propoxy]phenyl]methanol
CID 114525693
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
3-[(2-bromo-3-pyridinyl)oxy]propane-1,2-diol
CID 20607341
(2-chloro-6-pent-4-enoxyphenyl)methanol
CID 114320409
4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 114320455
1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 114320203
1-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]-3-ethoxypropan-2-ol
CID 114319870
[2-chloro-6-[(5-methyloxolan-2-yl)methoxy]phenyl]methanol
CID 103135193

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol (CID 82850685) is 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol is OCc1c(Cl)cccc1OCC(O)CO.
What is the InChIKey of 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol?
The InChIKey is XUXFXNMMNQXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4/c11-9-2-1-3-10(8(9)5-13)15-6-7(14)4-12/h1-3,7,12-14H,4-6H2.
What are the key properties of 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol?
3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol has a molecular weight of 232.66 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol is sourced from PubChem (CID 82850685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).