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

C25H26O4 — CID 23082877

IUPAC3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(COc2ccc(CCC(=O)O)cc2)cc1-c1c(C)cccc1C
InChIInChI=1S/C25H26O4/c1-17-5-4-6-18(2)25(17)22-15-20(9-13-23(22)28-3)16-29-21-11-7-19(8-12-21)10-14-24(26)27/h4-9,11-13,15H,10,14,16H2,1-3H3,(H,26,27)
InChIKeyUPBPSBBTUATBGY-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.58
Rot. Bonds8

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

3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid (PubChem CID 23082877) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid
PubChem CID23082877
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(COc2ccc(CCC(=O)O)cc2)cc1-c1c(C)cccc1C
InChIInChI=1S/C25H26O4/c1-17-5-4-6-18(2)25(17)22-15-20(9-13-23(22)28-3)16-29-21-11-7-19(8-12-21)10-14-24(26)27/h4-9,11-13,15H,10,14,16H2,1-3H3,(H,26,27)
InChIKeyUPBPSBBTUATBGY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid (CID 23082877) is 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid is COc1ccc(COc2ccc(CCC(=O)O)cc2)cc1-c1c(C)cccc1C.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid?
The InChIKey is UPBPSBBTUATBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-17-5-4-6-18(2)25(17)22-15-20(9-13-23(22)28-3)16-29-21-11-7-19(8-12-21)10-14-24(26)27/h4-9,11-13,15H,10,14,16H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]phenyl]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)-4-methoxyphenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23082877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).