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

C17H25ClO2 — CID 82265799

IUPAC2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
SMILESCOc1c(C(C)(C)C)cc(C(=O)CCl)cc1C(C)(C)C
InChIInChI=1S/C17H25ClO2/c1-16(2,3)12-8-11(14(19)10-18)9-13(15(12)20-7)17(4,5)6/h8-9H,10H2,1-7H3
InChIKeyXJKQBMQUQJNUBF-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.71
Rot. Bonds3

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

2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone (PubChem CID 82265799) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
PubChem CID82265799
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
SMILESCOc1c(C(C)(C)C)cc(C(=O)CCl)cc1C(C)(C)C
InChIInChI=1S/C17H25ClO2/c1-16(2,3)12-8-11(14(19)10-18)9-13(15(12)20-7)17(4,5)6/h8-9H,10H2,1-7H3
InChIKeyXJKQBMQUQJNUBF-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.71
H-Bond Donors ≤ 50
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-hydroxyphenyl)ethanone
CID 14210977
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
1-(3-bromo-5-chloro-4-methoxyphenyl)-2-chloroethanone
CID 171002004
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
CID 82267890
1-(3-bromo-5-iodo-4-methoxyphenyl)-2-chloroethanone
CID 171010318
1-[3-tert-butyl-5-(4-hydroxybutyl)-4-methoxyphenyl]propan-1-one
CID 143842730
3,5-ditert-butyl-4-methoxy-N-phenylbenzamide
CID 86191390
N-(2-aminoethyl)-3-(3,5-ditert-butyl-4-methoxyphenyl)propanamide
CID 22104700
3-tert-butyl-2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 71471076

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone (CID 82265799) is 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone is COc1c(C(C)(C)C)cc(C(=O)CCl)cc1C(C)(C)C.
What is the InChIKey of 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone?
The InChIKey is XJKQBMQUQJNUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-16(2,3)12-8-11(14(19)10-18)9-13(15(12)20-7)17(4,5)6/h8-9H,10H2,1-7H3.
What are the key properties of 2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone?
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone has a molecular weight of 296.84 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 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-methoxyphenyl)ethanone is sourced from PubChem (CID 82265799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).