(1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide

C21H21NO — CID 134846081

IUPAC(1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide
SMILESC/C=C(\C)[N+]([O-])=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C21H21NO/c1-3-18(2)22(23)21(16-14-19-10-6-4-7-11-19)17-15-20-12-8-5-9-13-20/h3-17H,1-2H3/b16-14+,17-15+,18-3+
InChIKeyRAKJAVLDKAXIRZ-HJPBRYKHSA-N
MW303.41 g/mol
LogP5.29
Rot. Bonds5

About (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide

(1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide (PubChem CID 134846081) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide.

Molecular Properties

Compound Name(1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide
PubChem CID134846081
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide
SMILESC/C=C(\C)[N+]([O-])=C(/C=C/c1ccccc1)/C=C/c1ccccc1
InChIInChI=1S/C21H21NO/c1-3-18(2)22(23)21(16-14-19-10-6-4-7-11-19)17-15-20-12-8-5-9-13-20/h3-17H,1-2H3/b16-14+,17-15+,18-3+
InChIKeyRAKJAVLDKAXIRZ-HJPBRYKHSA-N
XLogP5.29
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(3E)-3-tert-butylpenta-1,3-dienyl]benzene
CID 144969758
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
triphenyl-[(E)-4-phenylbut-3-en-2-ylidene]-lambda5-phosphane
CID 12872259
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
[(1Z,3Z)-3-bromopenta-1,3-dienyl]benzene
CID 143617374
[(1E,3Z)-4-bromo-4-chloro-3-methylbuta-1,3-dienyl]benzene
CID 102383415
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide?
The IUPAC name of (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide (CID 134846081) is (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide.
What is the SMILES notation for (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide?
The canonical SMILES for (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide is C/C=C(\C)[N+]([O-])=C(/C=C/c1ccccc1)/C=C/c1ccccc1.
What is the InChIKey of (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide?
The InChIKey is RAKJAVLDKAXIRZ-HJPBRYKHSA-N. The full InChI is InChI=1S/C21H21NO/c1-3-18(2)22(23)21(16-14-19-10-6-4-7-11-19)17-15-20-12-8-5-9-13-20/h3-17H,1-2H3/b16-14+,17-15+,18-3+.
What are the key properties of (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide?
(1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide has a molecular weight of 303.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-N-[(E)-but-2-en-2-yl]-1,5-diphenylpenta-1,4-dien-3-imine oxide is sourced from PubChem (CID 134846081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).