2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C21H26O3 — CID 83953444

IUPAC2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCc1ccc(C)c(C(Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O3/c1-14-6-7-15(2)18(12-14)19(20(22)23)13-16-8-10-17(11-9-16)24-21(3,4)5/h6-12,19H,13H2,1-5H3,(H,22,23)
InChIKeyXQOMWZYUXIXNOQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.89
Rot. Bonds5

About 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 83953444) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
PubChem CID83953444
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
SMILESCc1ccc(C)c(C(Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C21H26O3/c1-14-6-7-15(2)18(12-14)19(20(22)23)13-16-8-10-17(11-9-16)24-21(3,4)5/h6-12,19H,13H2,1-5H3,(H,22,23)
InChIKeyXQOMWZYUXIXNOQ-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
3-(4-chlorophenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82139348
2-(2-methoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953446
2-(2,5-dimethylphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 83952174
2-(2,5-dimethylphenyl)-3-(3-ethoxy-4-hydroxyphenyl)propanoic acid
CID 83954162
2-(2,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 83951966
2-(3-ethoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953456
4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid
CID 83955770
3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83951936
3-(2,4-diethoxyphenyl)-2-(2,5-dimethylphenyl)propanoic acid
CID 83952976
2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 83955681
3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2,5-dimethylphenyl)propanoic acid
CID 82140292

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 83953444) is 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is Cc1ccc(C)c(C(Cc2ccc(OC(C)(C)C)cc2)C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
The InChIKey is XQOMWZYUXIXNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-14-6-7-15(2)18(12-14)19(20(22)23)13-16-8-10-17(11-9-16)24-21(3,4)5/h6-12,19H,13H2,1-5H3,(H,22,23).
What are the key properties of 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?
2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 83953444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).