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

C19H22O4 — CID 83954503

IUPAC3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
SMILESCCCCOc1ccccc1CC(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C19H22O4/c1-2-3-12-23-18-7-5-4-6-15(18)13-17(19(21)22)14-8-10-16(20)11-9-14/h4-11,17,20H,2-3,12-13H2,1H3,(H,21,22)
InChIKeyIOPTWJUBXDIROQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.98
Rot. Bonds8

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

3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid (PubChem CID 83954503) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
PubChem CID83954503
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
SMILESCCCCOc1ccccc1CC(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C19H22O4/c1-2-3-12-23-18-7-5-4-6-15(18)13-17(19(21)22)14-8-10-16(20)11-9-14/h4-11,17,20H,2-3,12-13H2,1H3,(H,21,22)
InChIKeyIOPTWJUBXDIROQ-UHFFFAOYSA-N
XLogP3.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83954499
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
CID 83954603
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22685773
3-(2-hydroxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954988
3-(2-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 82160468
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
2-(4-aminophenyl)-3-(2-methoxyphenyl)propanoic acid
CID 82026703

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid (CID 83954503) is 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid is CCCCOc1ccccc1CC(C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid?
The InChIKey is IOPTWJUBXDIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-3-12-23-18-7-5-4-6-15(18)13-17(19(21)22)14-8-10-16(20)11-9-14/h4-11,17,20H,2-3,12-13H2,1H3,(H,21,22).
What are the key properties of 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid?
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 83954503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).