(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate

C16H18N2O6 — CID 7648355

IUPAC(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H18N2O6/c1-9(18)11(7-17)12(19)8-24-16(20)10-5-6-13(21-2)15(23-4)14(10)22-3/h5-6,11,18H,8H2,1-4H3/b18-9+
InChIKeyGFKNNFFVNXGVHG-GIJQJNRQSA-N
MW334.33 g/mol
LogP1.62
Rot. Bonds8

About (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate

(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate (PubChem CID 7648355) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
PubChem CID7648355
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C16H18N2O6/c1-9(18)11(7-17)12(19)8-24-16(20)10-5-6-13(21-2)15(23-4)14(10)22-3/h5-6,11,18H,8H2,1-4H3/b18-9+
InChIKeyGFKNNFFVNXGVHG-GIJQJNRQSA-N
XLogP1.62
TPSA118.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7648113
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
CID 7927625
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 3,5-ditert-butyl-2-hydroxybenzoate
CID 7826639
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7854718

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate (CID 7648355) is (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate?
The InChIKey is GFKNNFFVNXGVHG-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9(18)11(7-17)12(19)8-24-16(20)10-5-6-13(21-2)15(23-4)14(10)22-3/h5-6,11,18H,8H2,1-4H3/b18-9+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate?
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate has a molecular weight of 334.33 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 7648355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).