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

C25H26O3 — CID 51350137

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cc2)c1
InChIInChI=1S/C25H26O3/c1-17-6-4-7-18(2)25(17)22-9-5-8-20(15-22)16-28-23-12-10-21(11-13-23)19(3)14-24(26)27/h4-13,15,19H,14,16H2,1-3H3,(H,26,27)
InChIKeyBBONBXQNPVADJZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP6.13
Rot. Bonds7

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

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 51350137) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID51350137
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cc2)c1
InChIInChI=1S/C25H26O3/c1-17-6-4-7-18(2)25(17)22-9-5-8-20(15-22)16-28-23-12-10-21(11-13-23)19(3)14-24(26)27/h4-13,15,19H,14,16H2,1-3H3,(H,26,27)
InChIKeyBBONBXQNPVADJZ-UHFFFAOYSA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-3-fluoropropanoic acid
CID 90644299
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660
3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 57325673
3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 59132673
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842823
5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 69205674
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate
CID 175066938
4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854980

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid (CID 51350137) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is BBONBXQNPVADJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-17-6-4-7-18(2)25(17)22-9-5-8-20(15-22)16-28-23-12-10-21(11-13-23)19(3)14-24(26)27/h4-13,15,19H,14,16H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 374.48 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 51350137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).