3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid

C19H22O4 — CID 20987004

IUPAC3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cccc(OCCOc2ccc(CCC(=O)O)cc2)c1C
InChIInChI=1S/C19H22O4/c1-14-4-3-5-18(15(14)2)23-13-12-22-17-9-6-16(7-10-17)8-11-19(20)21/h3-7,9-10H,8,11-13H2,1-2H3,(H,20,21)
InChIKeyRQWZXAFUWXDHFO-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.78
Rot. Bonds8

About 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid

3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20987004) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20987004
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cccc(OCCOc2ccc(CCC(=O)O)cc2)c1C
InChIInChI=1S/C19H22O4/c1-14-4-3-5-18(15(14)2)23-13-12-22-17-9-6-16(7-10-17)8-11-19(20)21/h3-7,9-10H,8,11-13H2,1-2H3,(H,20,21)
InChIKeyRQWZXAFUWXDHFO-UHFFFAOYSA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157
3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid
CID 70495811
2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]ethanamine
CID 82353285
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20993456
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
2-(2,3-dimethylphenoxy)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130266
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid (CID 20987004) is 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid is Cc1cccc(OCCOc2ccc(CCC(=O)O)cc2)c1C.
What is the InChIKey of 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is RQWZXAFUWXDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-14-4-3-5-18(15(14)2)23-13-12-22-17-9-6-16(7-10-17)8-11-19(20)21/h3-7,9-10H,8,11-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20987004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).