ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate

C22H23N3O5 — CID 135649358

IUPACethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(CC2CCCO2)c1O
InChIInChI=1S/C22H23N3O5/c1-3-29-22(28)16-8-4-5-9-19(16)24-12-18-14(2)17(11-23)20(26)25(21(18)27)13-15-7-6-10-30-15/h4-5,8-9,12,15,27H,3,6-7,10,13H2,1-2H3/b24-12+
InChIKeyIFKNJCMWCNNBSW-WYMPLXKRSA-N
MW409.44 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate

ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate (PubChem CID 135649358) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
PubChem CID135649358
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(CC2CCCO2)c1O
InChIInChI=1S/C22H23N3O5/c1-3-29-22(28)16-8-4-5-9-19(16)24-12-18-14(2)17(11-23)20(26)25(21(18)27)13-15-7-6-10-30-15/h4-5,8-9,12,15,27H,3,6-7,10,13H2,1-2H3/b24-12+
InChIKeyIFKNJCMWCNNBSW-WYMPLXKRSA-N
XLogP2.84
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
The IUPAC name of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate (CID 135649358) is ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
The canonical SMILES for ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate is CCOC(=O)c1ccccc1/N=C/c1c(C)c(C#N)c(=O)n(CC2CCCO2)c1O.
What is the InChIKey of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
The InChIKey is IFKNJCMWCNNBSW-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-29-22(28)16-8-4-5-9-19(16)24-12-18-14(2)17(11-23)20(26)25(21(18)27)13-15-7-6-10-30-15/h4-5,8-9,12,15,27H,3,6-7,10,13H2,1-2H3/b24-12+.
What are the key properties of ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate?
ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate has a molecular weight of 409.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate is sourced from PubChem (CID 135649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).