methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate

C27H29FO6 — CID 19375778

IUPACmethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(O)c1CCC(=O)OC
InChIInChI=1S/C27H29FO6/c1-3-18-16-22(19-8-10-20(28)11-9-19)24(30)17-26(18)34-15-5-14-33-25-7-4-6-23(29)21(25)12-13-27(31)32-2/h4,6-11,16-17,29-30H,3,5,12-15H2,1-2H3
InChIKeyGYBQINJHPBAIGK-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.42
Rot. Bonds11

About methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate

methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate (PubChem CID 19375778) has the molecular formula C27H29FO6 and a molecular weight of 468.52 g/mol. Its IUPAC name is methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate
PubChem CID19375778
Molecular FormulaC27H29FO6
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Namemethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(O)c1CCC(=O)OC
InChIInChI=1S/C27H29FO6/c1-3-18-16-22(19-8-10-20(28)11-9-19)24(30)17-26(18)34-15-5-14-33-25-7-4-6-23(29)21(25)12-13-27(31)32-2/h4,6-11,16-17,29-30H,3,5,12-15H2,1-2H3
InChIKeyGYBQINJHPBAIGK-UHFFFAOYSA-N
XLogP5.42
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate?
The IUPAC name of methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate (CID 19375778) is methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate?
The canonical SMILES for methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(O)c1CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate?
The InChIKey is GYBQINJHPBAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO6/c1-3-18-16-22(19-8-10-20(28)11-9-19)24(30)17-26(18)34-15-5-14-33-25-7-4-6-23(29)21(25)12-13-27(31)32-2/h4,6-11,16-17,29-30H,3,5,12-15H2,1-2H3.
What are the key properties of methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate?
methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate has a molecular weight of 468.52 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-hydroxyphenyl]propanoate is sourced from PubChem (CID 19375778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).