ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate

C23H20FNO5 — CID 70096425

IUPACethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2COC(c3cccnc3Oc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C23H20FNO5/c1-2-27-22(26)16-7-5-15(6-8-16)20-14-28-23(30-20)19-4-3-13-25-21(19)29-18-11-9-17(24)10-12-18/h3-13,20,23H,2,14H2,1H3
InChIKeyGNMLDIJSTJLWQZ-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.98
Rot. Bonds6

About ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate

ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate (PubChem CID 70096425) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate
PubChem CID70096425
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Nameethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate
SMILESCCOC(=O)c1ccc(C2COC(c3cccnc3Oc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C23H20FNO5/c1-2-27-22(26)16-7-5-15(6-8-16)20-14-28-23(30-20)19-4-3-13-25-21(19)29-18-11-9-17(24)10-12-18/h3-13,20,23H,2,14H2,1H3
InChIKeyGNMLDIJSTJLWQZ-UHFFFAOYSA-N
XLogP4.98
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate (CID 70096425) is ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate is CCOC(=O)c1ccc(C2COC(c3cccnc3Oc3ccc(F)cc3)O2)cc1.
What is the InChIKey of ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate?
The InChIKey is GNMLDIJSTJLWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5/c1-2-27-22(26)16-7-5-15(6-8-16)20-14-28-23(30-20)19-4-3-13-25-21(19)29-18-11-9-17(24)10-12-18/h3-13,20,23H,2,14H2,1H3.
What are the key properties of ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate?
ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate has a molecular weight of 409.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoate is sourced from PubChem (CID 70096425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).