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

C20H24O5 — CID 20991840

IUPAC3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
SMILESCCCc1ccc(OCCOc2ccc(C(=O)O)cc2OCC)cc1
InChIInChI=1S/C20H24O5/c1-3-5-15-6-9-17(10-7-15)24-12-13-25-18-11-8-16(20(21)22)14-19(18)23-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,22)
InChIKeyYSBBDMIEKDHBPW-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.19
Rot. Bonds10

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

3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid (PubChem CID 20991840) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
PubChem CID20991840
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
SMILESCCCc1ccc(OCCOc2ccc(C(=O)O)cc2OCC)cc1
InChIInChI=1S/C20H24O5/c1-3-5-15-6-9-17(10-7-15)24-12-13-25-18-11-8-16(20(21)22)14-19(18)23-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,22)
InChIKeyYSBBDMIEKDHBPW-UHFFFAOYSA-N
XLogP4.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.19
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

4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
3-[3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22687619
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid (CID 20991840) is 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid is CCCc1ccc(OCCOc2ccc(C(=O)O)cc2OCC)cc1.
What is the InChIKey of 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid?
The InChIKey is YSBBDMIEKDHBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-3-5-15-6-9-17(10-7-15)24-12-13-25-18-11-8-16(20(21)22)14-19(18)23-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid?
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20991840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).