2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate

C21H25O4- — CID 22761104

IUPAC2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26O4/c1-15(20(22)23)16-5-9-18(10-6-16)24-13-14-25-19-11-7-17(8-12-19)21(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,22,23)/p-1
InChIKeyACINTPZJVBIJRF-UHFFFAOYSA-M
MW341.43 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate

2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate (PubChem CID 22761104) has the molecular formula C21H25O4- and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate
PubChem CID22761104
Molecular FormulaC21H25O4-
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26O4/c1-15(20(22)23)16-5-9-18(10-6-16)24-13-14-25-19-11-7-17(8-12-19)21(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,22,23)/p-1
InChIKeyACINTPZJVBIJRF-UHFFFAOYSA-M
XLogP3.30
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-methylpropanamide
CID 163343246
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-(4-tert-butylphenoxy)propanoate
CID 71431991
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
4-(4-tert-butylphenoxy)butanamide
CID 82041345
5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentan-1-ol
CID 102215310
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
2-(4-propoxyphenyl)pentan-3-one
CID 79307354
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
N-acetyl-2-[4-(2-methoxyethoxy)phenyl]propanamide
CID 71176755
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720
2-(4-tert-butylphenoxy)acetyl chloride
CID 611195

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate?
The IUPAC name of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate (CID 22761104) is 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate.
What is the SMILES notation for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate?
The canonical SMILES for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate is CC(C(=O)[O-])c1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate?
The InChIKey is ACINTPZJVBIJRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26O4/c1-15(20(22)23)16-5-9-18(10-6-16)24-13-14-25-19-11-7-17(8-12-19)21(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,22,23)/p-1.
What are the key properties of 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate?
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate has a molecular weight of 341.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoate is sourced from PubChem (CID 22761104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).