3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid

C23H22O5 — CID 20986005

IUPAC3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C23H22O5/c1-2-26-22-16-18(23(24)25)12-13-21(22)28-15-14-27-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H,24,25)
InChIKeyGFAIYIXKJOWPHP-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.91
Rot. Bonds9

About 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid

3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid (PubChem CID 20986005) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
PubChem CID20986005
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C23H22O5/c1-2-26-22-16-18(23(24)25)12-13-21(22)28-15-14-27-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H,24,25)
InChIKeyGFAIYIXKJOWPHP-UHFFFAOYSA-N
XLogP4.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzaldehyde
CID 22681141
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
1-[4-(2-ethoxyphenyl)phenyl]ethanone
CID 62801533
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid (CID 20986005) is 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid is CCOc1cc(C(=O)O)ccc1OCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid?
The InChIKey is GFAIYIXKJOWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-2-26-22-16-18(23(24)25)12-13-21(22)28-15-14-27-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H,24,25).
What are the key properties of 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid?
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid has a molecular weight of 378.42 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20986005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).