4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol

C26H28Cl2O4 — CID 146505219

IUPAC4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol
SMILESCc1ccc(OC(O)C(Oc2ccc(C)cc2)C(Oc2ccc(C)cc2)C(Cl)CCl)cc1
InChIInChI=1S/C26H28Cl2O4/c1-17-4-10-20(11-5-17)30-24(23(28)16-27)25(31-21-12-6-18(2)7-13-21)26(29)32-22-14-8-19(3)9-15-22/h4-15,23-26,29H,16H2,1-3H3
InChIKeyHPAJWXXIWZPUET-UHFFFAOYSA-N
MW475.41 g/mol
LogP6.05
Rot. Bonds10

About 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol

4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol (PubChem CID 146505219) has the molecular formula C26H28Cl2O4 and a molecular weight of 475.41 g/mol. Its IUPAC name is 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol.

Molecular Properties

Compound Name4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol
PubChem CID146505219
Molecular FormulaC26H28Cl2O4
Molecular Weight475.41 g/mol
Exact Mass474.14
IUPAC Name4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol
SMILESCc1ccc(OC(O)C(Oc2ccc(C)cc2)C(Oc2ccc(C)cc2)C(Cl)CCl)cc1
InChIInChI=1S/C26H28Cl2O4/c1-17-4-10-20(11-5-17)30-24(23(28)16-27)25(31-21-12-6-18(2)7-13-21)26(29)32-22-14-8-19(3)9-15-22/h4-15,23-26,29H,16H2,1-3H3
InChIKeyHPAJWXXIWZPUET-UHFFFAOYSA-N
XLogP6.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 56.05
H-Bond Donors ≤ 51
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'}

Analyze 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol?
The IUPAC name of 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol (CID 146505219) is 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol.
What is the SMILES notation for 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol?
The canonical SMILES for 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol is Cc1ccc(OC(O)C(Oc2ccc(C)cc2)C(Oc2ccc(C)cc2)C(Cl)CCl)cc1.
What is the InChIKey of 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol?
The InChIKey is HPAJWXXIWZPUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2O4/c1-17-4-10-20(11-5-17)30-24(23(28)16-27)25(31-21-12-6-18(2)7-13-21)26(29)32-22-14-8-19(3)9-15-22/h4-15,23-26,29H,16H2,1-3H3.
What are the key properties of 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol?
4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol has a molecular weight of 475.41 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1,2,3-tris(4-methylphenoxy)pentan-1-ol is sourced from PubChem (CID 146505219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).