methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate

C36H39FO6 — CID 10579225

IUPACmethyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
SMILESCCCc1c(OCCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)OC
InChIInChI=1S/C36H39FO6/c1-4-12-28-32(15-11-16-33(28)43-34-14-8-7-13-29(34)36(39)40-3)41-21-9-6-10-22-42-35-24-31(38)30(23-25(35)5-2)26-17-19-27(37)20-18-26/h7-8,11,13-20,23-24,38H,4-6,9-10,12,21-22H2,1-3H3
InChIKeyOSNPLSBBDMDRIG-UHFFFAOYSA-N
MW586.70 g/mol
LogP8.92
Rot. Bonds15

About methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate

methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate (PubChem CID 10579225) has the molecular formula C36H39FO6 and a molecular weight of 586.70 g/mol. Its IUPAC name is methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
PubChem CID10579225
Molecular FormulaC36H39FO6
Molecular Weight586.70 g/mol
Exact Mass586.27
IUPAC Namemethyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
SMILESCCCc1c(OCCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)OC
InChIInChI=1S/C36H39FO6/c1-4-12-28-32(15-11-16-33(28)43-34-14-8-7-13-29(34)36(39)40-3)41-21-9-6-10-22-42-35-24-31(38)30(23-25(35)5-2)26-17-19-27(37)20-18-26/h7-8,11,13-20,23-24,38H,4-6,9-10,12,21-22H2,1-3H3
InChIKeyOSNPLSBBDMDRIG-UHFFFAOYSA-N
XLogP8.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
CID 10721539
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
5-[2-(2-carboxyethyl)-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]pentanoic acid
CID 10554772
methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate
CID 19375778
methyl 2-[3-[3-(4-bromo-2-ethylphenoxy)propoxy]-2-propylphenoxy]benzoate
CID 142063876
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-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159291327
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-2-propylphenoxy]-4-fluorobenzoic acid
CID 18754183
methyl 2-[3-[3-(2-ethyl-4-iodo-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate
CID 142063981
2-[3-[3-[4-(2,3-dihydrothiatriazol-5-yl)-2-ethyl-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
CID 135487770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate?
The IUPAC name of methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate (CID 10579225) is methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate.
What is the SMILES notation for methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate?
The canonical SMILES for methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate is CCCc1c(OCCCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate?
The InChIKey is OSNPLSBBDMDRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FO6/c1-4-12-28-32(15-11-16-33(28)43-34-14-8-7-13-29(34)36(39)40-3)41-21-9-6-10-22-42-35-24-31(38)30(23-25(35)5-2)26-17-19-27(37)20-18-26/h7-8,11,13-20,23-24,38H,4-6,9-10,12,21-22H2,1-3H3.
What are the key properties of methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate?
methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate has a molecular weight of 586.70 g/mol, XLogP of 8.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate is sourced from PubChem (CID 10579225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).