3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid

C20H24O5 — CID 22683537

IUPAC3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H24O5/c1-20(2,3)15-6-8-16(9-7-15)24-11-12-25-18-13-14(19(21)22)5-10-17(18)23-4/h5-10,13H,11-12H2,1-4H3,(H,21,22)
InChIKeyVRJCJZFBEWTJQW-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.15
Rot. Bonds7

About 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid

3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid (PubChem CID 22683537) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
PubChem CID22683537
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H24O5/c1-20(2,3)15-6-8-16(9-7-15)24-11-12-25-18-13-14(19(21)22)5-10-17(18)23-4/h5-10,13H,11-12H2,1-4H3,(H,21,22)
InChIKeyVRJCJZFBEWTJQW-UHFFFAOYSA-N
XLogP4.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
CID 62326859
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
CID 20991840

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid (CID 22683537) is 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid?
The InChIKey is VRJCJZFBEWTJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-20(2,3)15-6-8-16(9-7-15)24-11-12-25-18-13-14(19(21)22)5-10-17(18)23-4/h5-10,13H,11-12H2,1-4H3,(H,21,22).
What are the key properties of 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid?
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 22683537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).