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

C21H26Cl2O2 — CID 6452319

IUPAC4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol
SMILESCc1c(Cl)c(C(C)C)cc(O)c1Cc1c(O)cc(C(C)C)c(Cl)c1C
InChIInChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(24)16(12(5)20(14)22)7-17-13(6)21(23)15(11(3)4)9-19(17)25/h8-11,24-25H,7H2,1-6H3
InChIKeyXNZXHUFTLHPYJI-UHFFFAOYSA-N
MW381.34 g/mol
LogP6.86
Rot. Bonds4

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

4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol (PubChem CID 6452319) has the molecular formula C21H26Cl2O2 and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol.

Molecular Properties

Compound Name4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol
PubChem CID6452319
Molecular FormulaC21H26Cl2O2
Molecular Weight381.34 g/mol
Exact Mass380.13
IUPAC Name4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol
SMILESCc1c(Cl)c(C(C)C)cc(O)c1Cc1c(O)cc(C(C)C)c(Cl)c1C
InChIInChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(24)16(12(5)20(14)22)7-17-13(6)21(23)15(11(3)4)9-19(17)25/h8-11,24-25H,7H2,1-6H3
InChIKeyXNZXHUFTLHPYJI-UHFFFAOYSA-N
XLogP6.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.34
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol?
The IUPAC name of 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol (CID 6452319) is 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol.
What is the SMILES notation for 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol?
The canonical SMILES for 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol is Cc1c(Cl)c(C(C)C)cc(O)c1Cc1c(O)cc(C(C)C)c(Cl)c1C.
What is the InChIKey of 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol?
The InChIKey is XNZXHUFTLHPYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(24)16(12(5)20(14)22)7-17-13(6)21(23)15(11(3)4)9-19(17)25/h8-11,24-25H,7H2,1-6H3.
What are the key properties of 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol?
4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol has a molecular weight of 381.34 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-chloro-6-hydroxy-2-methyl-4-propan-2-ylphenyl)methyl]-3-methyl-5-propan-2-ylphenol is sourced from PubChem (CID 6452319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).