2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid

C34H33FO6 — CID 10554820

IUPAC2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C34H33FO6/c1-3-9-25-26(33(37)27-10-5-6-11-28(27)34(38)39)12-7-13-31(25)40-18-8-19-41-32-21-30(36)29(20-22(32)4-2)23-14-16-24(35)17-15-23/h5-7,10-17,20-21,36H,3-4,8-9,18-19H2,1-2H3,(H,38,39)
InChIKeyFTBUTMHYVSIDRY-UHFFFAOYSA-N
MW556.63 g/mol
LogP7.49
Rot. Bonds13

About 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid (PubChem CID 10554820) has the molecular formula C34H33FO6 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid
PubChem CID10554820
Molecular FormulaC34H33FO6
Molecular Weight556.63 g/mol
Exact Mass556.23
IUPAC Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C34H33FO6/c1-3-9-25-26(33(37)27-10-5-6-11-28(27)34(38)39)12-7-13-31(25)40-18-8-19-41-32-21-30(36)29(20-22(32)4-2)23-14-16-24(35)17-15-23/h5-7,10-17,20-21,36H,3-4,8-9,18-19H2,1-2H3,(H,38,39)
InChIKeyFTBUTMHYVSIDRY-UHFFFAOYSA-N
XLogP7.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 57.49
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-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]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-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid (CID 10554820) is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid is CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid?
The InChIKey is FTBUTMHYVSIDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FO6/c1-3-9-25-26(33(37)27-10-5-6-11-28(27)34(38)39)12-7-13-31(25)40-18-8-19-41-32-21-30(36)29(20-22(32)4-2)23-14-16-24(35)17-15-23/h5-7,10-17,20-21,36H,3-4,8-9,18-19H2,1-2H3,(H,38,39).
What are the key properties of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid?
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid has a molecular weight of 556.63 g/mol, XLogP of 7.49, 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-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylbenzoyl]benzoic acid is sourced from PubChem (CID 10554820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).