2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid

C21H26O3 — CID 83953697

IUPAC2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
SMILESCCc1ccc(C(Cc2cccc(OCC(C)C)c2)C(=O)O)cc1
InChIInChI=1S/C21H26O3/c1-4-16-8-10-18(11-9-16)20(21(22)23)13-17-6-5-7-19(12-17)24-14-15(2)3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyIZFVPOBACKPSBY-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.69
Rot. Bonds8

About 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid

2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 83953697) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID83953697
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
SMILESCCc1ccc(C(Cc2cccc(OCC(C)C)c2)C(=O)O)cc1
InChIInChI=1S/C21H26O3/c1-4-16-8-10-18(11-9-16)20(21(22)23)13-17-6-5-7-19(12-17)24-14-15(2)3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyIZFVPOBACKPSBY-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid
CID 83953700
3-[4-(2-methylpropoxy)phenyl]-2-phenylpropanoic acid
CID 82160480
2-[4-(2-methylpropoxycarbonyl)phenyl]-3-(3-phenoxyphenyl)propanoic acid
CID 54097667
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-phenylpropanoic acid
CID 22680332
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
1-[3-(2-methylpropoxy)phenyl]propan-2-amine
CID 60907864
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid (CID 83953697) is 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid is CCc1ccc(C(Cc2cccc(OCC(C)C)c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is IZFVPOBACKPSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-16-8-10-18(11-9-16)20(21(22)23)13-17-6-5-7-19(12-17)24-14-15(2)3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,23).
What are the key properties of 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid?
2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-[3-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 83953697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).