(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate

C15H16N2O5 — CID 7762052

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)COc1ccccc1OC
InChIInChI=1S/C15H16N2O5/c1-10(17)11(7-16)12(18)8-22-15(19)9-21-14-6-4-3-5-13(14)20-2/h3-6,11,17H,8-9H2,1-2H3/b17-10+
InChIKeyXRZOYWARQDOCMW-LICLKQGHSA-N
MW304.30 g/mol
LogP1.37
Rot. Bonds8

About (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate

(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate (PubChem CID 7762052) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
PubChem CID7762052
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)COc1ccccc1OC
InChIInChI=1S/C15H16N2O5/c1-10(17)11(7-16)12(18)8-22-15(19)9-21-14-6-4-3-5-13(14)20-2/h3-6,11,17H,8-9H2,1-2H3/b17-10+
InChIKeyXRZOYWARQDOCMW-LICLKQGHSA-N
XLogP1.37
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
CID 7988052
(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 7956623
(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7648113
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7250466
4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7481444
4-(2,4-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7374645

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate (CID 7762052) is (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)COc1ccccc1OC.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate?
The InChIKey is XRZOYWARQDOCMW-LICLKQGHSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-10(17)11(7-16)12(18)8-22-15(19)9-21-14-6-4-3-5-13(14)20-2/h3-6,11,17H,8-9H2,1-2H3/b17-10+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate?
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate has a molecular weight of 304.30 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate is sourced from PubChem (CID 7762052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).