[(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C15H13NO5 — CID 2407498

IUPAC[(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)O[C@@H]2CCOC2=O)cc1
InChIInChI=1S/C15H13NO5/c1-19-12-4-2-10(3-5-12)8-11(9-16)14(17)21-13-6-7-20-15(13)18/h2-5,8,13H,6-7H2,1H3/b11-8-/t13-/m1/s1
InChIKeyBEFGYGOCZDNARV-BIRHUZIMSA-N
MW287.27 g/mol
LogP1.46
Rot. Bonds4

About [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2407498) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2407498
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name[(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)O[C@@H]2CCOC2=O)cc1
InChIInChI=1S/C15H13NO5/c1-19-12-4-2-10(3-5-12)8-11(9-16)14(17)21-13-6-7-20-15(13)18/h2-5,8,13H,6-7H2,1H3/b11-8-/t13-/m1/s1
InChIKeyBEFGYGOCZDNARV-BIRHUZIMSA-N
XLogP1.46
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8648318
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516715
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 2407498) is [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(/C#N)C(=O)O[C@@H]2CCOC2=O)cc1.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BEFGYGOCZDNARV-BIRHUZIMSA-N. The full InChI is InChI=1S/C15H13NO5/c1-19-12-4-2-10(3-5-12)8-11(9-16)14(17)21-13-6-7-20-15(13)18/h2-5,8,13H,6-7H2,1H3/b11-8-/t13-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 287.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2407498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).