[(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate

C24H22N2O5 — CID 46084874

IUPAC[(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C24H22N2O5/c1-15(31-16(2)27)24(28)25-19-9-6-17(7-10-19)20-4-3-5-21(26-20)18-8-11-22-23(14-18)30-13-12-29-22/h3-11,14-15H,12-13H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyAQWINKQKDCOXCP-HNNXBMFYSA-N
MW418.45 g/mol
LogP4.08
Rot. Bonds5

About [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 46084874) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate
PubChem CID46084874
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C24H22N2O5/c1-15(31-16(2)27)24(28)25-19-9-6-17(7-10-19)20-4-3-5-21(26-20)18-8-11-22-23(14-18)30-13-12-29-22/h3-11,14-15H,12-13H2,1-2H3,(H,25,28)/t15-/m0/s1
InChIKeyAQWINKQKDCOXCP-HNNXBMFYSA-N
XLogP4.08
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate (CID 46084874) is [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate?
The InChIKey is AQWINKQKDCOXCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15(31-16(2)27)24(28)25-19-9-6-17(7-10-19)20-4-3-5-21(26-20)18-8-11-22-23(14-18)30-13-12-29-22/h3-11,14-15H,12-13H2,1-2H3,(H,25,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 418.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 46084874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).