4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol

C18H21ClO2 — CID 11044941

IUPAC4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
SMILESCc1cc(C(CCl)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C18H21ClO2/c1-10-5-14(6-11(2)17(10)20)16(9-19)15-7-12(3)18(21)13(4)8-15/h5-8,16,20-21H,9H2,1-4H3
InChIKeyIRLMAYQSUIZQLD-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.70
Rot. Bonds3

About 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol

4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol (PubChem CID 11044941) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
PubChem CID11044941
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
SMILESCc1cc(C(CCl)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C18H21ClO2/c1-10-5-14(6-11(2)17(10)20)16(9-19)15-7-12(3)18(21)13(4)8-15/h5-8,16,20-21H,9H2,1-4H3
InChIKeyIRLMAYQSUIZQLD-UHFFFAOYSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[1,5,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 10460281
4-[1-(4-hydroxy-3,5-dimethylphenyl)butyl]-2,6-dimethylphenol
CID 15570439
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
5,5-bis(4-hydroxy-3,5-dimethylphenyl)pentanoic acid
CID 57316955
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
4-(1-hydroxy-2-methylpropyl)-2,6-dimethylphenol
CID 145140633
4-[(1S)-3-amino-1-hydroxypropyl]-2,6-dimethylphenol
CID 96682617
4-(1-aminobutyl)-2,6-dimethylphenol
CID 55296178
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dimethylphenol
CID 130606712
4-[1-(3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol
CID 142842410
4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
CID 171224632

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?
The IUPAC name of 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol (CID 11044941) is 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol is Cc1cc(C(CCl)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?
The InChIKey is IRLMAYQSUIZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-10-5-14(6-11(2)17(10)20)16(9-19)15-7-12(3)18(21)13(4)8-15/h5-8,16,20-21H,9H2,1-4H3.
What are the key properties of 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol?
4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol has a molecular weight of 304.82 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenol is sourced from PubChem (CID 11044941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).