4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid

C22H28O6 — CID 20988478

IUPAC4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C22H28O6/c1-6-26-20-13-15(21(23)24)7-9-19(20)28-12-11-27-18-10-8-16(25-5)14-17(18)22(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3,(H,23,24)
InChIKeyNRWWFNHVYMASHO-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.55
Rot. Bonds9

About 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid

4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid (PubChem CID 20988478) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
PubChem CID20988478
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C22H28O6/c1-6-26-20-13-15(21(23)24)7-9-19(20)28-12-11-27-18-10-8-16(25-5)14-17(18)22(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3,(H,23,24)
InChIKeyNRWWFNHVYMASHO-UHFFFAOYSA-N
XLogP4.55
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
CID 20991840
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butanoic acid
CID 63039139
4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid?
The IUPAC name of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid (CID 20988478) is 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1OCCOc1ccc(OC)cc1C(C)(C)C.
What is the InChIKey of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid?
The InChIKey is NRWWFNHVYMASHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-6-26-20-13-15(21(23)24)7-9-19(20)28-12-11-27-18-10-8-16(25-5)14-17(18)22(2,3)4/h7-10,13-14H,6,11-12H2,1-5H3,(H,23,24).
What are the key properties of 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid?
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid has a molecular weight of 388.46 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid is sourced from PubChem (CID 20988478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).