4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol

C11H14Cl2O3 — CID 171893685

IUPAC4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
SMILESOCc1cc(Cl)ccc1C(O)C(O)CCCl
InChIInChI=1S/C11H14Cl2O3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5,10-11,14-16H,3-4,6H2
InChIKeyHUPOVPQCBSHOBP-UHFFFAOYSA-N
MW265.14 g/mol
LogP1.86
Rot. Bonds5

About 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol

4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol (PubChem CID 171893685) has the molecular formula C11H14Cl2O3 and a molecular weight of 265.14 g/mol. Its IUPAC name is 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
PubChem CID171893685
Molecular FormulaC11H14Cl2O3
Molecular Weight265.14 g/mol
Exact Mass264.03
IUPAC Name4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
SMILESOCc1cc(Cl)ccc1C(O)C(O)CCCl
InChIInChI=1S/C11H14Cl2O3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5,10-11,14-16H,3-4,6H2
InChIKeyHUPOVPQCBSHOBP-UHFFFAOYSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891894
4-azido-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879350
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
CID 171893749
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methanol
CID 142148919
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442
[4-chloro-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
CID 141261609
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
CID 171872843
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol (CID 171893685) is 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol is OCc1cc(Cl)ccc1C(O)C(O)CCCl.
What is the InChIKey of 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
The InChIKey is HUPOVPQCBSHOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5,10-11,14-16H,3-4,6H2.
What are the key properties of 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol?
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol has a molecular weight of 265.14 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171893685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).