2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid

C34H35FO6 — CID 10231248

IUPAC2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1CC(=O)O
InChIInChI=1S/C34H35FO6/c1-3-9-27-31(12-7-13-32(27)41-30-11-6-5-10-25(30)21-34(37)38)39-18-8-19-40-33-22-29(36)28(20-23(33)4-2)24-14-16-26(35)17-15-24/h5-7,10-17,20,22,36H,3-4,8-9,18-19,21H2,1-2H3,(H,37,38)
InChIKeyIIRMQXPORZFGKC-UHFFFAOYSA-N
MW558.65 g/mol
LogP7.98
Rot. Bonds14

About 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid

2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid (PubChem CID 10231248) has the molecular formula C34H35FO6 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid
PubChem CID10231248
Molecular FormulaC34H35FO6
Molecular Weight558.65 g/mol
Exact Mass558.24
IUPAC Name2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1CC(=O)O
InChIInChI=1S/C34H35FO6/c1-3-9-27-31(12-7-13-32(27)41-30-11-6-5-10-25(30)21-34(37)38)39-18-8-19-40-33-22-29(36)28(20-23(33)4-2)24-14-16-26(35)17-15-24/h5-7,10-17,20,22,36H,3-4,8-9,18-19,21H2,1-2H3,(H,37,38)
InChIKeyIIRMQXPORZFGKC-UHFFFAOYSA-N
XLogP7.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid (CID 10231248) is 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid is CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid?
The InChIKey is IIRMQXPORZFGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO6/c1-3-9-27-31(12-7-13-32(27)41-30-11-6-5-10-25(30)21-34(37)38)39-18-8-19-40-33-22-29(36)28(20-23(33)4-2)24-14-16-26(35)17-15-24/h5-7,10-17,20,22,36H,3-4,8-9,18-19,21H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid?
2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid has a molecular weight of 558.65 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10231248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).