3-ethoxy-4-(2-phenoxyethoxy)benzoic acid

C17H18O5 — CID 2433229

IUPAC3-ethoxy-4-(2-phenoxyethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccccc1
InChIInChI=1S/C17H18O5/c1-2-20-16-12-13(17(18)19)8-9-15(16)22-11-10-21-14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3,(H,18,19)
InChIKeyWODYIEDJGMSCBV-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.24
Rot. Bonds8

About 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid

3-ethoxy-4-(2-phenoxyethoxy)benzoic acid (PubChem CID 2433229) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(2-phenoxyethoxy)benzoic acid
PubChem CID2433229
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3-ethoxy-4-(2-phenoxyethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCOc1ccccc1
InChIInChI=1S/C17H18O5/c1-2-20-16-12-13(17(18)19)8-9-15(16)22-11-10-21-14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3,(H,18,19)
InChIKeyWODYIEDJGMSCBV-UHFFFAOYSA-N
XLogP3.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid?
The IUPAC name of 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid (CID 2433229) is 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid.
What is the SMILES notation for 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid?
The canonical SMILES for 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid is CCOc1cc(C(=O)O)ccc1OCCOc1ccccc1.
What is the InChIKey of 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid?
The InChIKey is WODYIEDJGMSCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-2-20-16-12-13(17(18)19)8-9-15(16)22-11-10-21-14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3,(H,18,19).
What are the key properties of 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid?
3-ethoxy-4-(2-phenoxyethoxy)benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 2433229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).