(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine

C19H23F3N2O2 — CID 143882373

IUPAC(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
SMILESCCC(C)=C/C(=C\c1nc(/C(C)=C/C=N/C=C/OC)oc1C)C(F)(F)F
InChIInChI=1S/C19H23F3N2O2/c1-6-13(2)11-16(19(20,21)22)12-17-15(4)26-18(24-17)14(3)7-8-23-9-10-25-5/h7-12H,6H2,1-5H3/b10-9+,13-11?,14-7+,16-12+,23-8+
InChIKeyVLDUZHQQPJZQML-GHAHTCBMSA-N
MW368.40 g/mol
LogP5.88
Rot. Bonds7

About (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine

(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine (PubChem CID 143882373) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
PubChem CID143882373
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
SMILESCCC(C)=C/C(=C\c1nc(/C(C)=C/C=N/C=C/OC)oc1C)C(F)(F)F
InChIInChI=1S/C19H23F3N2O2/c1-6-13(2)11-16(19(20,21)22)12-17-15(4)26-18(24-17)14(3)7-8-23-9-10-25-5/h7-12H,6H2,1-5H3/b10-9+,13-11?,14-7+,16-12+,23-8+
InChIKeyVLDUZHQQPJZQML-GHAHTCBMSA-N
XLogP5.88
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.40
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine with MolForge

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Related Compounds

1,1-difluoroethane;(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine
CID 143882372
6-methyl-6-propan-2-yl-2-[(2Z,4E,6Z)-10,10,10-trifluorodeca-2,4,6-trien-5-yl]cyclohepta[d][1,3]oxazole
CID 166687913
5-ethenyl-2-propan-2-yl-4-[(1Z,3E)-5,5,5-trifluoropenta-1,3-dienyl]-1,3-oxazole
CID 167089457
(2E,4E)-4-[5-methyl-4-[(1E)-2-(trifluoromethyl)penta-1,3-dienyl]-1,3-oxazol-2-yl]hepta-2,4,6-trien-3-ol
CID 173472453
4,5-bis(ethenyl)-2-[(3Z,5Z)-3-fluorohepta-1,3,5-trien-4-yl]-1,3-oxazole
CID 142810880
4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]-1,3-oxazole
CID 89345430
4-Methyl-5-(3-methylbut-1-enyl)-2-prop-1-en-2-yl-1,3-oxazole
CID 91514224
5-But-1-enyl-4-ethenyl-2-methyl-1,3-oxazole
CID 123144798
2,5-dimethyl-6H-cyclohepta[d][1,3]oxazole
CID 123521613
4-Ethenyl-2-methyl-5-prop-1-enyl-1,3-oxazole
CID 123561161
2-tert-butyl-4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-oxazole
CID 126494594
5-[(1Z)-buta-1,3-dienyl]-2-tert-butyl-4-ethenyl-1,3-oxazole
CID 126510314

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
The IUPAC name of (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine (CID 143882373) is (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
The canonical SMILES for (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine is CCC(C)=C/C(=C\c1nc(/C(C)=C/C=N/C=C/OC)oc1C)C(F)(F)F.
What is the InChIKey of (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
The InChIKey is VLDUZHQQPJZQML-GHAHTCBMSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-6-13(2)11-16(19(20,21)22)12-17-15(4)26-18(24-17)14(3)7-8-23-9-10-25-5/h7-12H,6H2,1-5H3/b10-9+,13-11?,14-7+,16-12+,23-8+.
What are the key properties of (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine?
(E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine has a molecular weight of 368.40 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-2-methoxyethenyl]-3-[5-methyl-4-[(1E)-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-1,3-oxazol-2-yl]but-2-en-1-imine is sourced from PubChem (CID 143882373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).