3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid

C20H24O4 — CID 20989882

IUPAC3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid
SMILESCOc1ccc(Oc2ccc(CCC(=O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24O4/c1-20(2,3)17-13-16(23-4)10-11-18(17)24-15-8-5-14(6-9-15)7-12-19(21)22/h5-6,8-11,13H,7,12H2,1-4H3,(H,21,22)
InChIKeySXHFIJWGPLUFGA-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.80
Rot. Bonds6

About 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid

3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid (PubChem CID 20989882) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid
PubChem CID20989882
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid
SMILESCOc1ccc(Oc2ccc(CCC(=O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24O4/c1-20(2,3)17-13-16(23-4)10-11-18(17)24-15-8-5-14(6-9-15)7-12-19(21)22/h5-6,8-11,13H,7,12H2,1-4H3,(H,21,22)
InChIKeySXHFIJWGPLUFGA-UHFFFAOYSA-N
XLogP4.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
CID 135369086
N-[2-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]ethyl]-2-cyanoacetamide
CID 22687035
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid
CID 19429706
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
1-tert-butyl-4-methoxy-2-phenoxybenzene
CID 143202933

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid (CID 20989882) is 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid is COc1ccc(Oc2ccc(CCC(=O)O)cc2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid?
The InChIKey is SXHFIJWGPLUFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-20(2,3)17-13-16(23-4)10-11-18(17)24-15-8-5-14(6-9-15)7-12-19(21)22/h5-6,8-11,13H,7,12H2,1-4H3,(H,21,22).
What are the key properties of 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid?
3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid has a molecular weight of 328.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 20989882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).