4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid

C21H26O5 — CID 20988325

IUPAC4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCOc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C21H26O5/c1-14-6-8-16(21(2,3)4)18(12-14)26-11-10-25-17-9-7-15(20(22)23)13-19(17)24-5/h6-9,12-13H,10-11H2,1-5H3,(H,22,23)
InChIKeyNLTJBNXRHRTZKW-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.46
Rot. Bonds7

About 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid

4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid (PubChem CID 20988325) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
PubChem CID20988325
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCOc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C21H26O5/c1-14-6-8-16(21(2,3)4)18(12-14)26-11-10-25-17-9-7-15(20(22)23)13-19(17)24-5/h6-9,12-13H,10-11H2,1-5H3,(H,22,23)
InChIKeyNLTJBNXRHRTZKW-UHFFFAOYSA-N
XLogP4.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.46
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-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22685096
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
CID 121440196
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
6-(2-methoxy-4-methylphenoxy)hexan-2-one
CID 43793668
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
2-(2-tert-butyl-5-methylphenoxy)-1-phenylethanone
CID 43426881
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid (CID 20988325) is 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCOc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid?
The InChIKey is NLTJBNXRHRTZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-14-6-8-16(21(2,3)4)18(12-14)26-11-10-25-17-9-7-15(20(22)23)13-19(17)24-5/h6-9,12-13H,10-11H2,1-5H3,(H,22,23).
What are the key properties of 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid?
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid has a molecular weight of 358.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 20988325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).