4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol

C11H14Cl2O3 — CID 171893697

IUPAC4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCCl)ccc1Cl
InChIInChI=1S/C11H14Cl2O3/c1-16-10-6-7(2-3-8(10)13)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3
InChIKeyRJRKMDJBLVWPPD-UHFFFAOYSA-N
MW265.14 g/mol
LogP2.37
Rot. Bonds5

About 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol

4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol (PubChem CID 171893697) has the molecular formula C11H14Cl2O3 and a molecular weight of 265.14 g/mol. Its IUPAC name is 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
PubChem CID171893697
Molecular FormulaC11H14Cl2O3
Molecular Weight265.14 g/mol
Exact Mass264.03
IUPAC Name4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
SMILESCOc1cc(C(O)C(O)CCCl)ccc1Cl
InChIInChI=1S/C11H14Cl2O3/c1-16-10-6-7(2-3-8(10)13)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3
InChIKeyRJRKMDJBLVWPPD-UHFFFAOYSA-N
XLogP2.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
1-(4-chloro-3-methoxyphenyl)-2-methylpentan-1-ol
CID 79697692
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
CID 171894610
methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
3-amino-1-(4-chloro-3-methoxyphenyl)propan-1-ol
CID 84784431
1-(4-chloro-3-methoxyphenyl)-2-phenylpropan-1-ol
CID 79697411
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
CID 171894337
1-(4-chloro-3-methoxyphenyl)-3-methylbutan-1-ol
CID 79699856
1-(4-chloro-3-methoxyphenyl)octan-1-ol
CID 79697126
1-(4-chloro-3-methoxyphenyl)decan-1-ol
CID 115817958

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol (CID 171893697) is 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol is COc1cc(C(O)C(O)CCCl)ccc1Cl.
What is the InChIKey of 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
The InChIKey is RJRKMDJBLVWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O3/c1-16-10-6-7(2-3-8(10)13)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5H2,1H3.
What are the key properties of 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol?
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol has a molecular weight of 265.14 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171893697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).