2-butyl-4-chlorophenol;4-chloro-2-methylphenol

C17H20Cl2O2 — CID 69346609

IUPAC2-butyl-4-chlorophenol;4-chloro-2-methylphenol
SMILESCCCCc1cc(Cl)ccc1O.Cc1cc(Cl)ccc1O
InChIInChI=1S/C10H13ClO.C7H7ClO/c1-2-3-4-8-7-9(11)5-6-10(8)12;1-5-4-6(8)2-3-7(5)9/h5-7,12H,2-4H2,1H3;2-4,9H,1H3
InChIKeyVVGUQNURTRPFBK-UHFFFAOYSA-N
MW327.25 g/mol
LogP5.74
Rot. Bonds3

About 2-butyl-4-chlorophenol;4-chloro-2-methylphenol

2-butyl-4-chlorophenol;4-chloro-2-methylphenol (PubChem CID 69346609) has the molecular formula C17H20Cl2O2 and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-butyl-4-chlorophenol;4-chloro-2-methylphenol.

Molecular Properties

Compound Name2-butyl-4-chlorophenol;4-chloro-2-methylphenol
PubChem CID69346609
Molecular FormulaC17H20Cl2O2
Molecular Weight327.25 g/mol
Exact Mass326.08
IUPAC Name2-butyl-4-chlorophenol;4-chloro-2-methylphenol
SMILESCCCCc1cc(Cl)ccc1O.Cc1cc(Cl)ccc1O
InChIInChI=1S/C10H13ClO.C7H7ClO/c1-2-3-4-8-7-9(11)5-6-10(8)12;1-5-4-6(8)2-3-7(5)9/h5-7,12H,2-4H2,1H3;2-4,9H,1H3
InChIKeyVVGUQNURTRPFBK-UHFFFAOYSA-N
XLogP5.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.25
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-butyl-4-chlorophenol;4-chloro-2-methylphenol 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 2-butyl-4-chlorophenol;4-chloro-2-methylphenol?
The IUPAC name of 2-butyl-4-chlorophenol;4-chloro-2-methylphenol (CID 69346609) is 2-butyl-4-chlorophenol;4-chloro-2-methylphenol.
What is the SMILES notation for 2-butyl-4-chlorophenol;4-chloro-2-methylphenol?
The canonical SMILES for 2-butyl-4-chlorophenol;4-chloro-2-methylphenol is CCCCc1cc(Cl)ccc1O.Cc1cc(Cl)ccc1O.
What is the InChIKey of 2-butyl-4-chlorophenol;4-chloro-2-methylphenol?
The InChIKey is VVGUQNURTRPFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO.C7H7ClO/c1-2-3-4-8-7-9(11)5-6-10(8)12;1-5-4-6(8)2-3-7(5)9/h5-7,12H,2-4H2,1H3;2-4,9H,1H3.
What are the key properties of 2-butyl-4-chlorophenol;4-chloro-2-methylphenol?
2-butyl-4-chlorophenol;4-chloro-2-methylphenol has a molecular weight of 327.25 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chlorophenol;4-chloro-2-methylphenol is sourced from PubChem (CID 69346609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).