[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate

C14H12N2O5 — CID 54165205

IUPAC[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate
SMILESCOc1ccc(C(OC(=O)CC#N)OC(=O)CC#N)cc1
InChIInChI=1S/C14H12N2O5/c1-19-11-4-2-10(3-5-11)14(20-12(17)6-8-15)21-13(18)7-9-16/h2-5,14H,6-7H2,1H3
InChIKeyOREDNJGBMWFLQY-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.61
Rot. Bonds6

About [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate

[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate (PubChem CID 54165205) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate.

Molecular Properties

Compound Name[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate
PubChem CID54165205
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate
SMILESCOc1ccc(C(OC(=O)CC#N)OC(=O)CC#N)cc1
InChIInChI=1S/C14H12N2O5/c1-19-11-4-2-10(3-5-11)14(20-12(17)6-8-15)21-13(18)7-9-16/h2-5,14H,6-7H2,1H3
InChIKeyOREDNJGBMWFLQY-UHFFFAOYSA-N
XLogP1.61
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[cyano-(6-methoxynaphthalen-2-yl)methyl] butanoate
CID 70016122
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
3-(4-methoxyphenyl)-4-oxobut-3-enenitrile
CID 141421008
2-cyano-N-[(R)-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 129380147
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
3-cyano-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 166383618
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
CID 82112748
3-(4-methoxyphenyl)-4-oxooctanenitrile
CID 134964891
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249

Frequently Asked Questions

What is the IUPAC name of [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate?
The IUPAC name of [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate (CID 54165205) is [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate.
What is the SMILES notation for [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate?
The canonical SMILES for [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate is COc1ccc(C(OC(=O)CC#N)OC(=O)CC#N)cc1.
What is the InChIKey of [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate?
The InChIKey is OREDNJGBMWFLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-19-11-4-2-10(3-5-11)14(20-12(17)6-8-15)21-13(18)7-9-16/h2-5,14H,6-7H2,1H3.
What are the key properties of [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate?
[(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate has a molecular weight of 288.26 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-cyanoacetyl)oxy-(4-methoxyphenyl)methyl] 2-cyanoacetate is sourced from PubChem (CID 54165205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).