2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone

C18H18Cl2O — CID 115736609

IUPAC2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H18Cl2O/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-11-14(19)8-9-16(15)20/h4-9,11H,10H2,1-3H3
InChIKeyNSJWNOVBZVVSRD-UHFFFAOYSA-N
MW321.25 g/mol
LogP5.72
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone

2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone (PubChem CID 115736609) has the molecular formula C18H18Cl2O and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
PubChem CID115736609
Molecular FormulaC18H18Cl2O
Molecular Weight321.25 g/mol
Exact Mass320.07
IUPAC Name2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H18Cl2O/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-11-14(19)8-9-16(15)20/h4-9,11H,10H2,1-3H3
InChIKeyNSJWNOVBZVVSRD-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.25
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 115566108
2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105089516
1-(2,5-dichlorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 62789590
4-chloro-3-[2-(4-chlorophenyl)acetyl]benzamide
CID 157465284
1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 107944369
1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 114905791
1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 116581887
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)ethanone
CID 107890538
2-(3-bromo-4-methoxyphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 114964656
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanone
CID 114967852
1-(5-chloro-2-iodophenyl)-2-(3,4-dichlorophenyl)ethanone
CID 114029892
1-(2,5-dichlorophenyl)-2-methylsulfinylethanone
CID 64639765

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone (CID 115736609) is 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone is CC(C)(C)c1ccc(CC(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone?
The InChIKey is NSJWNOVBZVVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-11-14(19)8-9-16(15)20/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone?
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone has a molecular weight of 321.25 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone is sourced from PubChem (CID 115736609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).