methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate

C15H12N4O4 — CID 168607787

IUPACmethyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
SMILESCOC(=O)COc1ccc(OC)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C15H12N4O4/c1-21-14-4-3-11(23-9-15(20)22-2)5-12(14)19-13(8-18)10(6-16)7-17/h3-5,19H,9H2,1-2H3
InChIKeyOVRYYZBYVKWBRE-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.48
Rot. Bonds6

About methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate

methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate (PubChem CID 168607787) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
PubChem CID168607787
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Namemethyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
SMILESCOC(=O)COc1ccc(OC)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C15H12N4O4/c1-21-14-4-3-11(23-9-15(20)22-2)5-12(14)19-13(8-18)10(6-16)7-17/h3-5,19H,9H2,1-2H3
InChIKeyOVRYYZBYVKWBRE-UHFFFAOYSA-N
XLogP1.48
TPSA128.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
N-(2,5-dimethoxyphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168610870
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
CID 168637947
2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607608
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177
N-(2,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 19204029
N-[2-methoxy-5-(1,2,2-tricyanoethenylamino)phenyl]pentanamide
CID 168607043
N-(5-chloro-2-methoxyphenyl)-2-(4-cyanophenoxy)acetamide
CID 7503472
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 23736109
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate?
The IUPAC name of methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate (CID 168607787) is methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate is COC(=O)COc1ccc(OC)c(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate?
The InChIKey is OVRYYZBYVKWBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-21-14-4-3-11(23-9-15(20)22-2)5-12(14)19-13(8-18)10(6-16)7-17/h3-5,19H,9H2,1-2H3.
What are the key properties of methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate?
methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate has a molecular weight of 312.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate is sourced from PubChem (CID 168607787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).