methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate

C20H18N2O6 — CID 136611320

IUPACmethyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1c(C)cc(O)c(C(=O)C=Cc2cccc(OCC#N)c2)c1=O
InChIInChI=1S/C20H18N2O6/c1-13-10-17(24)19(20(26)22(13)12-18(25)27-2)16(23)7-6-14-4-3-5-15(11-14)28-9-8-21/h3-7,10-11,24H,9,12H2,1-2H3
InChIKeyZBMHSOOGCKJANY-UHFFFAOYSA-N
MW382.37 g/mol
LogP1.83
Rot. Bonds7

About methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate

methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate (PubChem CID 136611320) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
PubChem CID136611320
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate
SMILESCOC(=O)Cn1c(C)cc(O)c(C(=O)C=Cc2cccc(OCC#N)c2)c1=O
InChIInChI=1S/C20H18N2O6/c1-13-10-17(24)19(20(26)22(13)12-18(25)27-2)16(23)7-6-14-4-3-5-15(11-14)28-9-8-21/h3-7,10-11,24H,9,12H2,1-2H3
InChIKeyZBMHSOOGCKJANY-UHFFFAOYSA-N
XLogP1.83
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate (CID 136611320) is methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1c(C)cc(O)c(C(=O)C=Cc2cccc(OCC#N)c2)c1=O.
What is the InChIKey of methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
The InChIKey is ZBMHSOOGCKJANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-13-10-17(24)19(20(26)22(13)12-18(25)27-2)16(23)7-6-14-4-3-5-15(11-14)28-9-8-21/h3-7,10-11,24H,9,12H2,1-2H3.
What are the key properties of methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate?
methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate has a molecular weight of 382.37 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 136611320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).