3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid

C25H26O4 — CID 51350140

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid
SMILESCOc1cc(OCc2cccc(-c3c(C)cccc3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C25H26O4/c1-17-6-4-7-18(2)25(17)21-9-5-8-19(14-21)16-29-22-12-10-20(11-13-24(26)27)23(15-22)28-3/h4-10,12,14-15H,11,13,16H2,1-3H3,(H,26,27)
InChIKeyABCSQINXDHMUDI-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.58
Rot. Bonds8

About 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid (PubChem CID 51350140) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid
PubChem CID51350140
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid
SMILESCOc1cc(OCc2cccc(-c3c(C)cccc3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C25H26O4/c1-17-6-4-7-18(2)25(17)21-9-5-8-19(14-21)16-29-22-12-10-20(11-13-24(26)27)23(15-22)28-3/h4-10,12,14-15H,11,13,16H2,1-3H3,(H,26,27)
InChIKeyABCSQINXDHMUDI-UHFFFAOYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid (CID 51350140) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid is COc1cc(OCc2cccc(-c3c(C)cccc3C)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid?
The InChIKey is ABCSQINXDHMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-17-6-4-7-18(2)25(17)21-9-5-8-19(14-21)16-29-22-12-10-20(11-13-24(26)27)23(15-22)28-3/h4-10,12,14-15H,11,13,16H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid has a molecular weight of 390.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 51350140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).