3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol

C12H17ClO4 — CID 171862593

IUPAC3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
SMILESCOC(OC)c1ccccc1C(O)C(O)CCl
InChIInChI=1S/C12H17ClO4/c1-16-12(17-2)9-6-4-3-5-8(9)11(15)10(14)7-13/h3-6,10-12,14-15H,7H2,1-2H3
InChIKeyZMQQTQBYTGRPKH-UHFFFAOYSA-N
MW260.72 g/mol
LogP1.61
Rot. Bonds6

About 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol

3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol (PubChem CID 171862593) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
PubChem CID171862593
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Name3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
SMILESCOC(OC)c1ccccc1C(O)C(O)CCl
InChIInChI=1S/C12H17ClO4/c1-16-12(17-2)9-6-4-3-5-8(9)11(15)10(14)7-13/h3-6,10-12,14-15H,7H2,1-2H3
InChIKeyZMQQTQBYTGRPKH-UHFFFAOYSA-N
XLogP1.61
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
2-(3-chloro-1,2-dihydroxypropyl)benzonitrile
CID 171861777
3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 171861827
3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
CID 171862580
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
3-chloro-1-(3,5-difluoro-2-methoxyphenyl)propane-1,2-diol
CID 171862381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol (CID 171862593) is 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol is COC(OC)c1ccccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol?
The InChIKey is ZMQQTQBYTGRPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-16-12(17-2)9-6-4-3-5-8(9)11(15)10(14)7-13/h3-6,10-12,14-15H,7H2,1-2H3.
What are the key properties of 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol?
3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol has a molecular weight of 260.72 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171862593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).