2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid

C33H33FO6 — CID 10506728

IUPAC2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccccc3)cc2CC)cccc1Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C33H33FO6/c1-3-11-24-28(15-9-16-29(24)40-30-17-8-14-26(34)32(30)33(36)37)38-18-10-19-39-31-21-27(35)25(20-22(31)4-2)23-12-6-5-7-13-23/h5-9,12-17,20-21,35H,3-4,10-11,18-19H2,1-2H3,(H,36,37)
InChIKeyYFDNIBYEUUNKAA-UHFFFAOYSA-N
MW544.62 g/mol
LogP8.05
Rot. Bonds13

About 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid

2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid (PubChem CID 10506728) has the molecular formula C33H33FO6 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid
PubChem CID10506728
Molecular FormulaC33H33FO6
Molecular Weight544.62 g/mol
Exact Mass544.23
IUPAC Name2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccccc3)cc2CC)cccc1Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C33H33FO6/c1-3-11-24-28(15-9-16-29(24)40-30-17-8-14-26(34)32(30)33(36)37)38-18-10-19-39-31-21-27(35)25(20-22(31)4-2)23-12-6-5-7-13-23/h5-9,12-17,20-21,35H,3-4,10-11,18-19H2,1-2H3,(H,36,37)
InChIKeyYFDNIBYEUUNKAA-UHFFFAOYSA-N
XLogP8.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 58.05
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-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid (CID 10506728) is 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid is CCCc1c(OCCCOc2cc(O)c(-c3ccccc3)cc2CC)cccc1Oc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
The InChIKey is YFDNIBYEUUNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FO6/c1-3-11-24-28(15-9-16-29(24)40-30-17-8-14-26(34)32(30)33(36)37)38-18-10-19-39-31-21-27(35)25(20-22(31)4-2)23-12-6-5-7-13-23/h5-9,12-17,20-21,35H,3-4,10-11,18-19H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid?
2-[3-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-2-propylphenoxy]-6-fluorobenzoic acid has a molecular weight of 544.62 g/mol, XLogP of 8.05, 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]-6-fluorobenzoic acid is sourced from PubChem (CID 10506728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).