2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate

C15H15NO4 — CID 54270534

IUPAC2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate
SMILESCOc1ccccc1C=CC(=O)CC(=O)OCCC#N
InChIInChI=1S/C15H15NO4/c1-19-14-6-3-2-5-12(14)7-8-13(17)11-15(18)20-10-4-9-16/h2-3,5-8H,4,10-11H2,1H3
InChIKeyRJUGHOBXVGCPLK-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.12
Rot. Bonds7

About 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate

2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate (PubChem CID 54270534) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Name2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate
PubChem CID54270534
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate
SMILESCOc1ccccc1C=CC(=O)CC(=O)OCCC#N
InChIInChI=1S/C15H15NO4/c1-19-14-6-3-2-5-12(14)7-8-13(17)11-15(18)20-10-4-9-16/h2-3,5-8H,4,10-11H2,1H3
InChIKeyRJUGHOBXVGCPLK-UHFFFAOYSA-N
XLogP2.12
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
CID 54352274
4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylheptanedinitrile
CID 70615462
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
(E)-1-(2-methoxyphenyl)oct-1-en-3-one
CID 135037607
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(Z)-1-(2-methoxyphenyl)non-1-en-3-one
CID 92528941
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
CID 3632241
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium
CID 3350650
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate?
The IUPAC name of 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate (CID 54270534) is 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate.
What is the SMILES notation for 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate?
The canonical SMILES for 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate is COc1ccccc1C=CC(=O)CC(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate?
The InChIKey is RJUGHOBXVGCPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-19-14-6-3-2-5-12(14)7-8-13(17)11-15(18)20-10-4-9-16/h2-3,5-8H,4,10-11H2,1H3.
What are the key properties of 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate?
2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate has a molecular weight of 273.29 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5-(2-methoxyphenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 54270534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).