[5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate

C28H29FO6 — CID 19375751

IUPAC[5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate
SMILESCCc1cc(-c2ccc(F)cc2)c(OC(C)=O)cc1OCCCOc1ccccc1C1OCCO1
InChIInChI=1S/C28H29FO6/c1-3-20-17-24(21-9-11-22(29)12-10-21)27(35-19(2)30)18-26(20)32-14-6-13-31-25-8-5-4-7-23(25)28-33-15-16-34-28/h4-5,7-12,17-18,28H,3,6,13-16H2,1-2H3
InChIKeyOEVOAUKXWMXDLG-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.87
Rot. Bonds10

About [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate

[5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate (PubChem CID 19375751) has the molecular formula C28H29FO6 and a molecular weight of 480.53 g/mol. Its IUPAC name is [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate.

Molecular Properties

Compound Name[5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate
PubChem CID19375751
Molecular FormulaC28H29FO6
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name[5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate
SMILESCCc1cc(-c2ccc(F)cc2)c(OC(C)=O)cc1OCCCOc1ccccc1C1OCCO1
InChIInChI=1S/C28H29FO6/c1-3-20-17-24(21-9-11-22(29)12-10-21)27(35-19(2)30)18-26(20)32-14-6-13-31-25-8-5-4-7-23(25)28-33-15-16-34-28/h4-5,7-12,17-18,28H,3,6,13-16H2,1-2H3
InChIKeyOEVOAUKXWMXDLG-UHFFFAOYSA-N
XLogP5.87
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate?
The IUPAC name of [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate (CID 19375751) is [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate.
What is the SMILES notation for [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate?
The canonical SMILES for [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate is CCc1cc(-c2ccc(F)cc2)c(OC(C)=O)cc1OCCCOc1ccccc1C1OCCO1.
What is the InChIKey of [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate?
The InChIKey is OEVOAUKXWMXDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO6/c1-3-20-17-24(21-9-11-22(29)12-10-21)27(35-19(2)30)18-26(20)32-14-6-13-31-25-8-5-4-7-23(25)28-33-15-16-34-28/h4-5,7-12,17-18,28H,3,6,13-16H2,1-2H3.
What are the key properties of [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate?
[5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate has a molecular weight of 480.53 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(1,3-dioxolan-2-yl)phenoxy]propoxy]-4-ethyl-2-(4-fluorophenyl)phenyl] acetate is sourced from PubChem (CID 19375751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).