2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol

C21H26Cl2O2 — CID 69303493

IUPAC2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol
SMILESCC(C)c1cc(CCCc2cc(Cl)c(O)c(C(C)C)c2)cc(Cl)c1O
InChIInChI=1S/C21H26Cl2O2/c1-12(2)16-8-14(10-18(22)20(16)24)6-5-7-15-9-17(13(3)4)21(25)19(23)11-15/h8-13,24-25H,5-7H2,1-4H3
InChIKeyQHZMFZAWGYFZHY-UHFFFAOYSA-N
MW381.34 g/mol
LogP6.83
Rot. Bonds6

About 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol

2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol (PubChem CID 69303493) has the molecular formula C21H26Cl2O2 and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol
PubChem CID69303493
Molecular FormulaC21H26Cl2O2
Molecular Weight381.34 g/mol
Exact Mass380.13
IUPAC Name2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol
SMILESCC(C)c1cc(CCCc2cc(Cl)c(O)c(C(C)C)c2)cc(Cl)c1O
InChIInChI=1S/C21H26Cl2O2/c1-12(2)16-8-14(10-18(22)20(16)24)6-5-7-15-9-17(13(3)4)21(25)19(23)11-15/h8-13,24-25H,5-7H2,1-4H3
InChIKeyQHZMFZAWGYFZHY-UHFFFAOYSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.34
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol?
The IUPAC name of 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol (CID 69303493) is 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol.
What is the SMILES notation for 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol?
The canonical SMILES for 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol is CC(C)c1cc(CCCc2cc(Cl)c(O)c(C(C)C)c2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol?
The InChIKey is QHZMFZAWGYFZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2O2/c1-12(2)16-8-14(10-18(22)20(16)24)6-5-7-15-9-17(13(3)4)21(25)19(23)11-15/h8-13,24-25H,5-7H2,1-4H3.
What are the key properties of 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol?
2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol has a molecular weight of 381.34 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol is sourced from PubChem (CID 69303493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).