bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone

C25H32Cl2O3 — CID 67067064

IUPACbis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone
SMILESO=C(c1cccc(O)c1CCCCCCCl)c1cccc(O)c1CCCCCCCl
InChIInChI=1S/C25H32Cl2O3/c26-17-7-3-1-5-11-19-21(13-9-15-23(19)28)25(30)22-14-10-16-24(29)20(22)12-6-2-4-8-18-27/h9-10,13-16,28-29H,1-8,11-12,17-18H2
InChIKeyPIJVHVZVPWPJMK-UHFFFAOYSA-N
MW451.43 g/mol
LogP7.01
Rot. Bonds14

About bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone

bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone (PubChem CID 67067064) has the molecular formula C25H32Cl2O3 and a molecular weight of 451.43 g/mol. Its IUPAC name is bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone.

Molecular Properties

Compound Namebis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone
PubChem CID67067064
Molecular FormulaC25H32Cl2O3
Molecular Weight451.43 g/mol
Exact Mass450.17
IUPAC Namebis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone
SMILESO=C(c1cccc(O)c1CCCCCCCl)c1cccc(O)c1CCCCCCCl
InChIInChI=1S/C25H32Cl2O3/c26-17-7-3-1-5-11-19-21(13-9-15-23(19)28)25(30)22-14-10-16-24(29)20(22)12-6-2-4-8-18-27/h9-10,13-16,28-29H,1-8,11-12,17-18H2
InChIKeyPIJVHVZVPWPJMK-UHFFFAOYSA-N
XLogP7.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone?
The IUPAC name of bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone (CID 67067064) is bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone.
What is the SMILES notation for bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone?
The canonical SMILES for bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone is O=C(c1cccc(O)c1CCCCCCCl)c1cccc(O)c1CCCCCCCl.
What is the InChIKey of bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone?
The InChIKey is PIJVHVZVPWPJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2O3/c26-17-7-3-1-5-11-19-21(13-9-15-23(19)28)25(30)22-14-10-16-24(29)20(22)12-6-2-4-8-18-27/h9-10,13-16,28-29H,1-8,11-12,17-18H2.
What are the key properties of bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone?
bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone has a molecular weight of 451.43 g/mol, XLogP of 7.01, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone is sourced from PubChem (CID 67067064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).