2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C16H23ClO2 — CID 14210977

IUPAC2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CCl)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23ClO2/c1-15(2,3)11-7-10(13(18)9-17)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3
InChIKeyWJRFZHDXDOSUNC-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.41
Rot. Bonds2

About 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 14210977) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID14210977
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CCl)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H23ClO2/c1-15(2,3)11-7-10(13(18)9-17)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3
InChIKeyWJRFZHDXDOSUNC-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
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1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
CID 2187630
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropoxy]-2,2-dimethylpropoxy]propan-1-one
CID 57118009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 14210977) is 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CC(C)(C)c1cc(C(=O)CCl)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is WJRFZHDXDOSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-15(2,3)11-7-10(13(18)9-17)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3.
What are the key properties of 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 282.81 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 14210977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).