2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid

C40H38F2O6 — CID 18754183

IUPAC2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1cc(F)ccc1C(=O)O
InChIInChI=1S/C40H38F2O6/c1-3-10-32-35(13-8-14-36(32)48-39-24-31(42)19-20-33(39)40(43)44)45-21-9-22-46-37-25-38(47-26-27-11-6-5-7-12-27)34(23-28(37)4-2)29-15-17-30(41)18-16-29/h5-8,11-20,23-25H,3-4,9-10,21-22,26H2,1-2H3,(H,43,44)
InChIKeySQCDPLAADSNZBQ-UHFFFAOYSA-N
MW652.73 g/mol
LogP10.06
Rot. Bonds16

About 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid (PubChem CID 18754183) has the molecular formula C40H38F2O6 and a molecular weight of 652.73 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
PubChem CID18754183
Molecular FormulaC40H38F2O6
Molecular Weight652.73 g/mol
Exact Mass652.26
IUPAC Name2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1cc(F)ccc1C(=O)O
InChIInChI=1S/C40H38F2O6/c1-3-10-32-35(13-8-14-36(32)48-39-24-31(42)19-20-33(39)40(43)44)45-21-9-22-46-37-25-38(47-26-27-11-6-5-7-12-27)34(23-28(37)4-2)29-15-17-30(41)18-16-29/h5-8,11-20,23-25H,3-4,9-10,21-22,26H2,1-2H3,(H,43,44)
InChIKeySQCDPLAADSNZBQ-UHFFFAOYSA-N
XLogP10.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]butoxy]-2-propylphenoxy]benzoic acid
CID 10578750
2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 22666249
2-[3-[3-[2-ethyl-4-(1,2-oxazol-5-yl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 22666252
sodium;1-(3-chloropropoxy)-2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxybenzene;2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-(3-hydroxy-2-propylphenoxy)benzoate
CID 159684297
2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid
CID 10745069
3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propyl-triphenylphosphanium
CID 19375856
methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
CID 10579225
ethane;2-[3-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 142063906
methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate
CID 142063981
ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
CID 11802820
1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone
CID 160755707
methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 158646471

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid (CID 18754183) is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid?
The InChIKey is SQCDPLAADSNZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2O6/c1-3-10-32-35(13-8-14-36(32)48-39-24-31(42)19-20-33(39)40(43)44)45-21-9-22-46-37-25-38(47-26-27-11-6-5-7-12-27)34(23-28(37)4-2)29-15-17-30(41)18-16-29/h5-8,11-20,23-25H,3-4,9-10,21-22,26H2,1-2H3,(H,43,44).
What are the key properties of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid?
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid has a molecular weight of 652.73 g/mol, XLogP of 10.06, 16 rotatable bonds, 1 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-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid is sourced from PubChem (CID 18754183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).