3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid

C21H26O3 — CID 83954499

IUPAC3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
SMILESCCCCOc1ccccc1CC(C(=O)O)c1ccc(CC)cc1
InChIInChI=1S/C21H26O3/c1-3-5-14-24-20-9-7-6-8-18(20)15-19(21(22)23)17-12-10-16(4-2)11-13-17/h6-13,19H,3-5,14-15H2,1-2H3,(H,22,23)
InChIKeyLVHVOQSNOIDFCR-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.84
Rot. Bonds9

About 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid

3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid (PubChem CID 83954499) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
PubChem CID83954499
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
SMILESCCCCOc1ccccc1CC(C(=O)O)c1ccc(CC)cc1
InChIInChI=1S/C21H26O3/c1-3-5-14-24-20-9-7-6-8-18(20)15-19(21(22)23)17-12-10-16(4-2)11-13-17/h6-13,19H,3-5,14-15H2,1-2H3,(H,22,23)
InChIKeyLVHVOQSNOIDFCR-UHFFFAOYSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
CID 83954603
3-(2-ethoxy-3-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951759
3-(2,4-diethoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83952981
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22685773
3-(2-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 82160468
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid?
The IUPAC name of 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid (CID 83954499) is 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid?
The canonical SMILES for 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid is CCCCOc1ccccc1CC(C(=O)O)c1ccc(CC)cc1.
What is the InChIKey of 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid?
The InChIKey is LVHVOQSNOIDFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-5-14-24-20-9-7-6-8-18(20)15-19(21(22)23)17-12-10-16(4-2)11-13-17/h6-13,19H,3-5,14-15H2,1-2H3,(H,22,23).
What are the key properties of 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid?
3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid is sourced from PubChem (CID 83954499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).