3-(4-tert-butylphenyl)-2-chloropropanoyl chloride

C13H16Cl2O — CID 82054690

IUPAC3-(4-tert-butylphenyl)-2-chloropropanoyl chloride
SMILESCC(C)(C)c1ccc(CC(Cl)C(=O)Cl)cc1
InChIInChI=1S/C13H16Cl2O/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8H2,1-3H3
InChIKeyJXGGSGXOXVGZQR-UHFFFAOYSA-N
MW259.18 g/mol
LogP3.90
Rot. Bonds3

About 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride

3-(4-tert-butylphenyl)-2-chloropropanoyl chloride (PubChem CID 82054690) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-chloropropanoyl chloride
PubChem CID82054690
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name3-(4-tert-butylphenyl)-2-chloropropanoyl chloride
SMILESCC(C)(C)c1ccc(CC(Cl)C(=O)Cl)cc1
InChIInChI=1S/C13H16Cl2O/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8H2,1-3H3
InChIKeyJXGGSGXOXVGZQR-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
3-(4-tert-butylphenyl)-2-hydroxypropanamide
CID 69343223
3-(4-tert-butylphenyl)-2-(4-fluorophenyl)propanamide
CID 68577173
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
2-(aminomethyl)-3-(4-tert-butylphenyl)-N,N-dimethylpropanamide
CID 55034895
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
2-amino-3-(4-tert-butylphenyl)propan-1-ol;carbamic acid
CID 174822105
3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)propanoic acid
CID 83954308
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride?
The IUPAC name of 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride (CID 82054690) is 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride is CC(C)(C)c1ccc(CC(Cl)C(=O)Cl)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride?
The InChIKey is JXGGSGXOXVGZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-13(2,3)10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride?
3-(4-tert-butylphenyl)-2-chloropropanoyl chloride has a molecular weight of 259.18 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-chloropropanoyl chloride is sourced from PubChem (CID 82054690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).