2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol

C17H18Cl2O2 — CID 139749060

IUPAC2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol
SMILESCc1ccc(C(C)(C)c2ccc(C)c(O)c2Cl)c(Cl)c1O
InChIInChI=1S/C17H18Cl2O2/c1-9-5-7-11(13(18)15(9)20)17(3,4)12-8-6-10(2)16(21)14(12)19/h5-8,20-21H,1-4H3
InChIKeyKQJAGIHRZMUUDS-UHFFFAOYSA-N
MW325.24 g/mol
LogP5.35
Rot. Bonds2

About 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol

2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol (PubChem CID 139749060) has the molecular formula C17H18Cl2O2 and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol.

Molecular Properties

Compound Name2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol
PubChem CID139749060
Molecular FormulaC17H18Cl2O2
Molecular Weight325.24 g/mol
Exact Mass324.07
IUPAC Name2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol
SMILESCc1ccc(C(C)(C)c2ccc(C)c(O)c2Cl)c(Cl)c1O
InChIInChI=1S/C17H18Cl2O2/c1-9-5-7-11(13(18)15(9)20)17(3,4)12-8-6-10(2)16(21)14(12)19/h5-8,20-21H,1-4H3
InChIKeyKQJAGIHRZMUUDS-UHFFFAOYSA-N
XLogP5.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.24
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol?
The IUPAC name of 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol (CID 139749060) is 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol.
What is the SMILES notation for 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol?
The canonical SMILES for 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol is Cc1ccc(C(C)(C)c2ccc(C)c(O)c2Cl)c(Cl)c1O.
What is the InChIKey of 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol?
The InChIKey is KQJAGIHRZMUUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O2/c1-9-5-7-11(13(18)15(9)20)17(3,4)12-8-6-10(2)16(21)14(12)19/h5-8,20-21H,1-4H3.
What are the key properties of 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol?
2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol has a molecular weight of 325.24 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(2-chloro-3-hydroxy-4-methylphenyl)propan-2-yl]-6-methylphenol is sourced from PubChem (CID 139749060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).