2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol

C17H18Cl2O2 — CID 25023963

IUPAC2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol
SMILESCC(C)CCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIInChI=1S/C17H18Cl2O2/c1-11(2)3-4-12-5-7-17(15(20)9-12)21-16-8-6-13(18)10-14(16)19/h5-11,20H,3-4H2,1-2H3
InChIKeyCODNLKSZUDXSLW-UHFFFAOYSA-N
MW325.24 g/mol
LogP6.08
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol

2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol (PubChem CID 25023963) has the molecular formula C17H18Cl2O2 and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol
PubChem CID25023963
Molecular FormulaC17H18Cl2O2
Molecular Weight325.24 g/mol
Exact Mass324.07
IUPAC Name2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol
SMILESCC(C)CCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
InChIInChI=1S/C17H18Cl2O2/c1-11(2)3-4-12-5-7-17(15(20)9-12)21-16-8-6-13(18)10-14(16)19/h5-11,20H,3-4H2,1-2H3
InChIKeyCODNLKSZUDXSLW-UHFFFAOYSA-N
XLogP6.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.24
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol?
The IUPAC name of 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol (CID 25023963) is 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol is CC(C)CCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol?
The InChIKey is CODNLKSZUDXSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O2/c1-11(2)3-4-12-5-7-17(15(20)9-12)21-16-8-6-13(18)10-14(16)19/h5-11,20H,3-4H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol?
2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol has a molecular weight of 325.24 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol is sourced from PubChem (CID 25023963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).