(2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile

C20H19NO2 — CID 166786330

IUPAC(2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)[C@H]1OC(=O)C(=C)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H19NO2/c1-5-16(12-21)9-8-14(3)19-18(15(4)20(22)23-19)17-10-6-13(2)7-11-17/h5-11,18-19H,3-4H2,1-2H3/b9-8-,16-5+/t18-,19+/m0/s1
InChIKeyBEZOBGRIXYGYPU-BHDFKKAISA-N
MW305.38 g/mol
LogP4.14
Rot. Bonds4

About (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile

(2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile (PubChem CID 166786330) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile
PubChem CID166786330
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)[C@H]1OC(=O)C(=C)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C20H19NO2/c1-5-16(12-21)9-8-14(3)19-18(15(4)20(22)23-19)17-10-6-13(2)7-11-17/h5-11,18-19H,3-4H2,1-2H3/b9-8-,16-5+/t18-,19+/m0/s1
InChIKeyBEZOBGRIXYGYPU-BHDFKKAISA-N
XLogP4.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483933
(4R,5S)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483932
3-methylidene-4-(4-methylphenyl)-5-[(E)-pent-1-enyl]oxolan-2-one
CID 71727624
(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 160584769
(2E,3Z,5E)-5-(4-cyclopropylphenyl)-2-ethylidenehepta-3,5-dienenitrile
CID 143277147
(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
5-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 14416057
ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 97037283
3-(4-methylphenyl)oxirane-2,2-dicarbonitrile
CID 10877791
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-methylphenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11151361

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile (CID 166786330) is (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile is C=C(/C=C\C(C#N)=C/C)[C@H]1OC(=O)C(=C)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile?
The InChIKey is BEZOBGRIXYGYPU-BHDFKKAISA-N. The full InChI is InChI=1S/C20H19NO2/c1-5-16(12-21)9-8-14(3)19-18(15(4)20(22)23-19)17-10-6-13(2)7-11-17/h5-11,18-19H,3-4H2,1-2H3/b9-8-,16-5+/t18-,19+/m0/s1.
What are the key properties of (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile?
(2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile has a molecular weight of 305.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-[(2S,3R)-4-methylidene-3-(4-methylphenyl)-5-oxooxolan-2-yl]hexa-3,5-dienenitrile is sourced from PubChem (CID 166786330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).