(3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one

C20H17NO2 — CID 11426650

IUPAC(3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one
SMILESO=C1OCC(=N\Cc2ccccc2)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C20H17NO2/c22-20-18(13-7-12-16-8-3-1-4-9-16)19(15-23-20)21-14-17-10-5-2-6-11-17/h1-13H,14-15H2/b12-7+,18-13+,21-19+
InChIKeyNDYWXVICICCTKE-VWEJTURRSA-N
MW303.36 g/mol
LogP3.82
Rot. Bonds4

About (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one

(3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one (PubChem CID 11426650) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one
PubChem CID11426650
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one
SMILESO=C1OCC(=N\Cc2ccccc2)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C20H17NO2/c22-20-18(13-7-12-16-8-3-1-4-9-16)19(15-23-20)21-14-17-10-5-2-6-11-17/h1-13H,14-15H2/b12-7+,18-13+,21-19+
InChIKeyNDYWXVICICCTKE-VWEJTURRSA-N
XLogP3.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one?
The IUPAC name of (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one (CID 11426650) is (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one.
What is the SMILES notation for (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one?
The canonical SMILES for (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one is O=C1OCC(=N\Cc2ccccc2)/C1=C\C=C\c1ccccc1.
What is the InChIKey of (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one?
The InChIKey is NDYWXVICICCTKE-VWEJTURRSA-N. The full InChI is InChI=1S/C20H17NO2/c22-20-18(13-7-12-16-8-3-1-4-9-16)19(15-23-20)21-14-17-10-5-2-6-11-17/h1-13H,14-15H2/b12-7+,18-13+,21-19+.
What are the key properties of (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one?
(3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one has a molecular weight of 303.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-benzylimino-3-[(E)-3-phenylprop-2-enylidene]oxolan-2-one is sourced from PubChem (CID 11426650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).