(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate

C19H21ClO3 — CID 19178958

IUPAC(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(Cl)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C19H21ClO3/c1-13-5-10-17(16(11-13)19(2,3)4)23-18(21)12-22-15-8-6-14(20)7-9-15/h5-11H,12H2,1-4H3
InChIKeyYNHGDZDYJHCDFC-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.93
Rot. Bonds4

About (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate

(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate (PubChem CID 19178958) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
PubChem CID19178958
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
SMILESCc1ccc(OC(=O)COc2ccc(Cl)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C19H21ClO3/c1-13-5-10-17(16(11-13)19(2,3)4)23-18(21)12-22-15-8-6-14(20)7-9-15/h5-11H,12H2,1-4H3
InChIKeyYNHGDZDYJHCDFC-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
CID 86890069
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 19172651
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
2-(2-tert-butyl-4-methylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19217723
3-(2-tert-butyl-4-methylphenoxy)-2,2-dimethylpropanehydrazide
CID 79627985
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate?
The IUPAC name of (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate (CID 19178958) is (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate?
The canonical SMILES for (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate is Cc1ccc(OC(=O)COc2ccc(Cl)cc2)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate?
The InChIKey is YNHGDZDYJHCDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-13-5-10-17(16(11-13)19(2,3)4)23-18(21)12-22-15-8-6-14(20)7-9-15/h5-11H,12H2,1-4H3.
What are the key properties of (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate?
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate has a molecular weight of 332.83 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 19178958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).