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

C23H20FNO5 — CID 174405372

IUPAC4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2COC(c3cccnc3Oc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C23H20FNO5/c24-17-8-11-18(12-9-17)29-21-20(2-1-13-25-21)23-28-14-19(30-23)10-5-15-3-6-16(7-4-15)22(26)27/h1-4,6-9,11-13,19,23H,5,10,14H2,(H,26,27)
InChIKeySCHCBISXECCDHV-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.76
Rot. Bonds7

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

4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid (PubChem CID 174405372) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid
PubChem CID174405372
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2COC(c3cccnc3Oc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C23H20FNO5/c24-17-8-11-18(12-9-17)29-21-20(2-1-13-25-21)23-28-14-19(30-23)10-5-15-3-6-16(7-4-15)22(26)27/h1-4,6-9,11-13,19,23H,5,10,14H2,(H,26,27)
InChIKeySCHCBISXECCDHV-UHFFFAOYSA-N
XLogP4.76
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid (CID 174405372) is 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCC2COC(c3cccnc3Oc3ccc(F)cc3)O2)cc1.
What is the InChIKey of 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid?
The InChIKey is SCHCBISXECCDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5/c24-17-8-11-18(12-9-17)29-21-20(2-1-13-25-21)23-28-14-19(30-23)10-5-15-3-6-16(7-4-15)22(26)27/h1-4,6-9,11-13,19,23H,5,10,14H2,(H,26,27).
What are the key properties of 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid?
4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid has a molecular weight of 409.41 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 174405372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).