2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid

C33H34O6 — CID 10768457

IUPAC2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccccc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C33H34O6/c1-3-12-25-29(17-10-18-30(25)39-31-16-9-8-15-26(31)33(35)36)37-19-11-20-38-32-22-28(34)27(21-23(32)4-2)24-13-6-5-7-14-24/h5-10,13-18,21-22,34H,3-4,11-12,19-20H2,1-2H3,(H,35,36)
InChIKeyMAHXUFYQFCPCNJ-UHFFFAOYSA-N
MW526.63 g/mol
LogP7.91
Rot. Bonds13

About 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid

2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid (PubChem CID 10768457) has the molecular formula C33H34O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid
PubChem CID10768457
Molecular FormulaC33H34O6
Molecular Weight526.63 g/mol
Exact Mass526.24
IUPAC Name2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccccc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C33H34O6/c1-3-12-25-29(17-10-18-30(25)39-31-16-9-8-15-26(31)33(35)36)37-19-11-20-38-32-22-28(34)27(21-23(32)4-2)24-13-6-5-7-14-24/h5-10,13-18,21-22,34H,3-4,11-12,19-20H2,1-2H3,(H,35,36)
InChIKeyMAHXUFYQFCPCNJ-UHFFFAOYSA-N
XLogP7.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid?
The IUPAC name of 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid (CID 10768457) is 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid is CCCc1c(OCCCOc2cc(O)c(-c3ccccc3)cc2CC)cccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid?
The InChIKey is MAHXUFYQFCPCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O6/c1-3-12-25-29(17-10-18-30(25)39-31-16-9-8-15-26(31)33(35)36)37-19-11-20-38-32-22-28(34)27(21-23(32)4-2)24-13-6-5-7-14-24/h5-10,13-18,21-22,34H,3-4,11-12,19-20H2,1-2H3,(H,35,36).
What are the key properties of 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid?
2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid has a molecular weight of 526.63 g/mol, XLogP of 7.91, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]benzoic acid is sourced from PubChem (CID 10768457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).