(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate

C17H20N2O6 — CID 7648113

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H20N2O6/c1-10(19)12(8-18)13(20)9-25-16(21)7-11-5-14(22-2)17(24-4)15(6-11)23-3/h5-6,12,19H,7,9H2,1-4H3/b19-10+
InChIKeyVTBQBIXAOKODGW-VXLYETTFSA-N
MW348.36 g/mol
LogP1.55
Rot. Bonds9

About (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate

(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 7648113) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID7648113
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H20N2O6/c1-10(19)12(8-18)13(20)9-25-16(21)7-11-5-14(22-2)17(24-4)15(6-11)23-3/h5-6,12,19H,7,9H2,1-4H3/b19-10+
InChIKeyVTBQBIXAOKODGW-VXLYETTFSA-N
XLogP1.55
TPSA118.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.55
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) 2-(4-fluorophenyl)acetate
CID 7932944
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate
CID 7937017
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4528014
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013626
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3318433
[2-(cyclopropylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2365804

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate (CID 7648113) is (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is VTBQBIXAOKODGW-VXLYETTFSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10(19)12(8-18)13(20)9-25-16(21)7-11-5-14(22-2)17(24-4)15(6-11)23-3/h5-6,12,19H,7,9H2,1-4H3/b19-10+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate?
(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 348.36 g/mol, XLogP of 1.55, 9 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-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 7648113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).