2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol

C21H27ClO — CID 140611028

IUPAC2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol
SMILESCC(C)(C)c1cc(CCl)c(-c2ccccc2O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27ClO/c1-20(2,3)15-11-14(13-22)19(17(12-15)21(4,5)6)16-9-7-8-10-18(16)23/h7-12,23H,13H2,1-6H3
InChIKeyQQVOKAOLBRVCOF-UHFFFAOYSA-N
MW330.90 g/mol
LogP6.39
Rot. Bonds2

About 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol

2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol (PubChem CID 140611028) has the molecular formula C21H27ClO and a molecular weight of 330.90 g/mol. Its IUPAC name is 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol
PubChem CID140611028
Molecular FormulaC21H27ClO
Molecular Weight330.90 g/mol
Exact Mass330.18
IUPAC Name2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol
SMILESCC(C)(C)c1cc(CCl)c(-c2ccccc2O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27ClO/c1-20(2,3)15-11-14(13-22)19(17(12-15)21(4,5)6)16-9-7-8-10-18(16)23/h7-12,23H,13H2,1-6H3
InChIKeyQQVOKAOLBRVCOF-UHFFFAOYSA-N
XLogP6.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.90
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol?
The IUPAC name of 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol (CID 140611028) is 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol.
What is the SMILES notation for 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol?
The canonical SMILES for 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol is CC(C)(C)c1cc(CCl)c(-c2ccccc2O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol?
The InChIKey is QQVOKAOLBRVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO/c1-20(2,3)15-11-14(13-22)19(17(12-15)21(4,5)6)16-9-7-8-10-18(16)23/h7-12,23H,13H2,1-6H3.
What are the key properties of 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol?
2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol has a molecular weight of 330.90 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol is sourced from PubChem (CID 140611028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).