1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone

C24H22FNO4 — CID 122691301

IUPAC1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1Oc1ccc(-c2cccc(C3COC(C)(C)O3)n2)cc1
InChIInChI=1S/C24H22FNO4/c1-15(27)19-13-17(25)9-12-22(19)29-18-10-7-16(8-11-18)20-5-4-6-21(26-20)23-14-28-24(2,3)30-23/h4-13,23H,14H2,1-3H3
InChIKeyIKPBIIFMTDWCNC-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.71
Rot. Bonds5

About 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone

1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone (PubChem CID 122691301) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone
PubChem CID122691301
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1Oc1ccc(-c2cccc(C3COC(C)(C)O3)n2)cc1
InChIInChI=1S/C24H22FNO4/c1-15(27)19-13-17(25)9-12-22(19)29-18-10-7-16(8-11-18)20-5-4-6-21(26-20)23-14-28-24(2,3)30-23/h4-13,23H,14H2,1-3H3
InChIKeyIKPBIIFMTDWCNC-UHFFFAOYSA-N
XLogP5.71
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone (CID 122691301) is 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1Oc1ccc(-c2cccc(C3COC(C)(C)O3)n2)cc1.
What is the InChIKey of 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone?
The InChIKey is IKPBIIFMTDWCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-15(27)19-13-17(25)9-12-22(19)29-18-10-7-16(8-11-18)20-5-4-6-21(26-20)23-14-28-24(2,3)30-23/h4-13,23H,14H2,1-3H3.
What are the key properties of 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone?
1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone has a molecular weight of 407.44 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-pyridinyl]phenoxy]-5-fluorophenyl]ethanone is sourced from PubChem (CID 122691301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).