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

C21H16FNO5 — CID 151010536

IUPAC4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CO[C@H](c3cccnc3Oc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C21H16FNO5/c22-15-7-9-16(10-8-15)27-19-17(2-1-11-23-19)21-26-12-18(28-21)13-3-5-14(6-4-13)20(24)25/h1-11,18,21H,12H2,(H,24,25)/t18?,21-/m0/s1
InChIKeyLVZNGHJWJFPWSW-ZYZRXSCRSA-N
MW381.36 g/mol
LogP4.50
Rot. Bonds5

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

4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid (PubChem CID 151010536) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid
PubChem CID151010536
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CO[C@H](c3cccnc3Oc3ccc(F)cc3)O2)cc1
InChIInChI=1S/C21H16FNO5/c22-15-7-9-16(10-8-15)27-19-17(2-1-11-23-19)21-26-12-18(28-21)13-3-5-14(6-4-13)20(24)25/h1-11,18,21H,12H2,(H,24,25)/t18?,21-/m0/s1
InChIKeyLVZNGHJWJFPWSW-ZYZRXSCRSA-N
XLogP4.50
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid (CID 151010536) is 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid is O=C(O)c1ccc(C2CO[C@H](c3cccnc3Oc3ccc(F)cc3)O2)cc1.
What is the InChIKey of 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid?
The InChIKey is LVZNGHJWJFPWSW-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H16FNO5/c22-15-7-9-16(10-8-15)27-19-17(2-1-11-23-19)21-26-12-18(28-21)13-3-5-14(6-4-13)20(24)25/h1-11,18,21H,12H2,(H,24,25)/t18?,21-/m0/s1.
What are the key properties of 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid?
4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid has a molecular weight of 381.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[2-(4-fluorophenoxy)-3-pyridinyl]-1,3-dioxolan-4-yl]benzoic acid is sourced from PubChem (CID 151010536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).