3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid

C23H30O5 — CID 20987527

IUPAC3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1cccc(CCC(=O)O)c1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-16-8-6-10-18(23(2,3)4)21(16)27-14-15-28-22-17(12-13-20(24)25)9-7-11-19(22)26-5/h6-11H,12-15H2,1-5H3,(H,24,25)
InChIKeyYQTMGXPBYGNEQS-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.78
Rot. Bonds9

About 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid

3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid (PubChem CID 20987527) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid
PubChem CID20987527
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid
SMILESCOc1cccc(CCC(=O)O)c1OCCOc1c(C)cccc1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-16-8-6-10-18(23(2,3)4)21(16)27-14-15-28-22-17(12-13-20(24)25)9-7-11-19(22)26-5/h6-11H,12-15H2,1-5H3,(H,24,25)
InChIKeyYQTMGXPBYGNEQS-UHFFFAOYSA-N
XLogP4.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.78
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

3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180
3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 20994175
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
2-(3-tert-butyl-2-methoxyphenyl)acetic acid
CID 21199434
3-(3-methoxy-2-propoxyphenyl)-1-phenylpropan-1-one
CID 82185105
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20993694
4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
CID 82185770
[4-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20991673
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid (CID 20987527) is 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid is COc1cccc(CCC(=O)O)c1OCCOc1c(C)cccc1C(C)(C)C.
What is the InChIKey of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid?
The InChIKey is YQTMGXPBYGNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-16-8-6-10-18(23(2,3)4)21(16)27-14-15-28-22-17(12-13-20(24)25)9-7-11-19(22)26-5/h6-11H,12-15H2,1-5H3,(H,24,25).
What are the key properties of 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid?
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid has a molecular weight of 386.49 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 20987527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).