methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate

C21H21N3O6 — CID 135649342

IUPACmethyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate
SMILESC=CCn1c(O)c(/C=N/c2cc(OC)c(OC)cc2C(=O)OC)c(C)c(C#N)c1=O
InChIInChI=1S/C21H21N3O6/c1-6-7-24-19(25)14(10-22)12(2)15(20(24)26)11-23-16-9-18(29-4)17(28-3)8-13(16)21(27)30-5/h6,8-9,11,26H,1,7H2,2-5H3/b23-11+
InChIKeyVCGDRVWGSAEYKN-FOKLQQMPSA-N
MW411.41 g/mol
LogP2.47
Rot. Bonds7

About methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate

methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate (PubChem CID 135649342) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate
PubChem CID135649342
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate
SMILESC=CCn1c(O)c(/C=N/c2cc(OC)c(OC)cc2C(=O)OC)c(C)c(C#N)c1=O
InChIInChI=1S/C21H21N3O6/c1-6-7-24-19(25)14(10-22)12(2)15(20(24)26)11-23-16-9-18(29-4)17(28-3)8-13(16)21(27)30-5/h6,8-9,11,26H,1,7H2,2-5H3/b23-11+
InChIKeyVCGDRVWGSAEYKN-FOKLQQMPSA-N
XLogP2.47
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668833
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135669043
5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668765
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668354
methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135619866
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669243
methyl 2-[(1-benzyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-4,5-dimethoxybenzoate
CID 3928481
methyl 4-chloro-2-[[5-cyano-1-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]methylideneamino]benzoate
CID 136815507
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669051
methyl 3-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-methylbenzoate
CID 135784287
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135668881
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135669049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate (CID 135649342) is methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate is C=CCn1c(O)c(/C=N/c2cc(OC)c(OC)cc2C(=O)OC)c(C)c(C#N)c1=O.
What is the InChIKey of methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate?
The InChIKey is VCGDRVWGSAEYKN-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-6-7-24-19(25)14(10-22)12(2)15(20(24)26)11-23-16-9-18(29-4)17(28-3)8-13(16)21(27)30-5/h6,8-9,11,26H,1,7H2,2-5H3/b23-11+.
What are the key properties of methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate?
methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate has a molecular weight of 411.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1-prop-2-enyl-3-pyridinyl)methylideneamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 135649342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).