3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid

C23H30O5 — CID 20994175

IUPAC3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
SMILESCCC(C)(C)c1ccc(OCCOc2c(CCC(=O)O)cccc2OC)cc1
InChIInChI=1S/C23H30O5/c1-5-23(2,3)18-10-12-19(13-11-18)27-15-16-28-22-17(9-14-21(24)25)7-6-8-20(22)26-4/h6-8,10-13H,5,9,14-16H2,1-4H3,(H,24,25)
InChIKeyKXABXKNDMJXWBN-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.86
Rot. Bonds11

About 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid

3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid (PubChem CID 20994175) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
PubChem CID20994175
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
SMILESCCC(C)(C)c1ccc(OCCOc2c(CCC(=O)O)cccc2OC)cc1
InChIInChI=1S/C23H30O5/c1-5-23(2,3)18-10-12-19(13-11-18)27-15-16-28-22-17(9-14-21(24)25)7-6-8-20(22)26-4/h6-8,10-13H,5,9,14-16H2,1-4H3,(H,24,25)
InChIKeyKXABXKNDMJXWBN-UHFFFAOYSA-N
XLogP4.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.86
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-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxyphenyl]propanoic acid
CID 20987527
4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 20989636
4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
CID 82185770
3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
CID 20990381
3-(3-methoxy-2-propoxyphenyl)-1-phenylpropan-1-one
CID 82185105
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
2-[3-methoxy-2-[2-(4-phenylphenoxy)ethoxy]phenyl]ethanamine
CID 22680824
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
2-[3-methoxy-2-[2-(4-propylphenoxy)ethoxy]phenyl]ethanamine
CID 22680814
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
2-[3-[4-(2-methylbutan-2-yl)phenoxy]propanoylamino]acetic acid
CID 92923176

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid (CID 20994175) is 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid is CCC(C)(C)c1ccc(OCCOc2c(CCC(=O)O)cccc2OC)cc1.
What is the InChIKey of 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
The InChIKey is KXABXKNDMJXWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-5-23(2,3)18-10-12-19(13-11-18)27-15-16-28-22-17(9-14-21(24)25)7-6-8-20(22)26-4/h6-8,10-13H,5,9,14-16H2,1-4H3,(H,24,25).
What are the key properties of 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid?
3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 386.49 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20994175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).