2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride

C14H19ClO2 — CID 82042146

IUPAC2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
SMILESCc1ccc(OC(C)C(=O)Cl)c(C(C)(C)C)c1
InChIInChI=1S/C14H19ClO2/c1-9-6-7-12(17-10(2)13(15)16)11(8-9)14(3,4)5/h6-8,10H,1-5H3
InChIKeySCJBTERWXHBIMJ-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.83
Rot. Bonds3

About 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride

2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride (PubChem CID 82042146) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
PubChem CID82042146
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
SMILESCc1ccc(OC(C)C(=O)Cl)c(C(C)(C)C)c1
InChIInChI=1S/C14H19ClO2/c1-9-6-7-12(17-10(2)13(15)16)11(8-9)14(3,4)5/h6-8,10H,1-5H3
InChIKeySCJBTERWXHBIMJ-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-tert-butyl-4-methylphenoxy)propanoate
CID 66339013
(2S)-2-(2,4-dimethylphenoxy)propanoyl chloride
CID 51663759
2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoyl chloride
CID 19391870
(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite
CID 19741799
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
CID 19178958
2-(2-tert-butylphenoxy)-N-(3-methylphenyl)propanamide
CID 53266482
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2-tert-butyl-4-methylphenoxy)propanamide
CID 90545630
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride (CID 82042146) is 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride is Cc1ccc(OC(C)C(=O)Cl)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride?
The InChIKey is SCJBTERWXHBIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-9-6-7-12(17-10(2)13(15)16)11(8-9)14(3,4)5/h6-8,10H,1-5H3.
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride?
2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride has a molecular weight of 254.76 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride is sourced from PubChem (CID 82042146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).