(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

C22H28O3 — CID 2072421

IUPAC(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCCc1ccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C22H28O3/c1-5-18-8-10-19(11-9-18)25-22(23)7-6-14-24-20-12-13-21(16(2)3)17(4)15-20/h8-13,15-16H,5-7,14H2,1-4H3
InChIKeyCLPIWXUJVCMROA-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.45
Rot. Bonds8

About (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate

(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (PubChem CID 2072421) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
PubChem CID2072421
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
SMILESCCc1ccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C22H28O3/c1-5-18-8-10-19(11-9-18)25-22(23)7-6-14-24-20-12-13-21(16(2)3)17(4)15-20/h8-13,15-16H,5-7,14H2,1-4H3
InChIKeyCLPIWXUJVCMROA-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate 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

(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072458
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
(3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072416
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
N-(2-bromo-4-butylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 53267686
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198
N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The IUPAC name of (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate (CID 2072421) is (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is CCc1ccc(OC(=O)CCCOc2ccc(C(C)C)c(C)c2)cc1.
What is the InChIKey of (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
The InChIKey is CLPIWXUJVCMROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-5-18-8-10-19(11-9-18)25-22(23)7-6-14-24-20-12-13-21(16(2)3)17(4)15-20/h8-13,15-16H,5-7,14H2,1-4H3.
What are the key properties of (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate?
(4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate has a molecular weight of 340.46 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 2072421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).