3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one

C20H22NO7P — CID 142629667

IUPAC3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one
SMILESCCOc1cnc(C=CC(=O)c2ccccc2)cc1OC1CCCOP(=O)(O)O1
InChIInChI=1S/C20H22NO7P/c1-2-25-19-14-21-16(10-11-17(22)15-7-4-3-5-8-15)13-18(19)27-20-9-6-12-26-29(23,24)28-20/h3-5,7-8,10-11,13-14,20H,2,6,9,12H2,1H3,(H,23,24)
InChIKeyYMPLTPXBVJMCED-UHFFFAOYSA-N
MW419.37 g/mol
LogP4.01
Rot. Bonds7

About 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one

3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one (PubChem CID 142629667) has the molecular formula C20H22NO7P and a molecular weight of 419.37 g/mol. Its IUPAC name is 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one
PubChem CID142629667
Molecular FormulaC20H22NO7P
Molecular Weight419.37 g/mol
Exact Mass419.11
IUPAC Name3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one
SMILESCCOc1cnc(C=CC(=O)c2ccccc2)cc1OC1CCCOP(=O)(O)O1
InChIInChI=1S/C20H22NO7P/c1-2-25-19-14-21-16(10-11-17(22)15-7-4-3-5-8-15)13-18(19)27-20-9-6-12-26-29(23,24)28-20/h3-5,7-8,10-11,13-14,20H,2,6,9,12H2,1H3,(H,23,24)
InChIKeyYMPLTPXBVJMCED-UHFFFAOYSA-N
XLogP4.01
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one (CID 142629667) is 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one is CCOc1cnc(C=CC(=O)c2ccccc2)cc1OC1CCCOP(=O)(O)O1.
What is the InChIKey of 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one?
The InChIKey is YMPLTPXBVJMCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO7P/c1-2-25-19-14-21-16(10-11-17(22)15-7-4-3-5-8-15)13-18(19)27-20-9-6-12-26-29(23,24)28-20/h3-5,7-8,10-11,13-14,20H,2,6,9,12H2,1H3,(H,23,24).
What are the key properties of 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one?
3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one has a molecular weight of 419.37 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-4-[(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphepan-4-yl)oxy]-2-pyridinyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 142629667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).