(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one

C37H31N3O3 — CID 122448106

IUPAC(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2)O/C1=N\c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C37H31N3O3/c1-2-39-36(42)34(43-37(39)38-33-21-13-12-20-32(33)35(41)28-14-6-3-7-15-28)26-27-22-24-31(25-23-27)40(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-18,20-26,30H,2,19H2,1H3/b34-26+,38-37-
InChIKeyZDDIUNGLVGPKEG-LCLSSZJLSA-N
MW565.67 g/mol
LogP7.85
Rot. Bonds8

About (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one

(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one (PubChem CID 122448106) has the molecular formula C37H31N3O3 and a molecular weight of 565.67 g/mol. Its IUPAC name is (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one
PubChem CID122448106
Molecular FormulaC37H31N3O3
Molecular Weight565.67 g/mol
Exact Mass565.24
IUPAC Name(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2)O/C1=N\c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C37H31N3O3/c1-2-39-36(42)34(43-37(39)38-33-21-13-12-20-32(33)35(41)28-14-6-3-7-15-28)26-27-22-24-31(25-23-27)40(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-18,20-26,30H,2,19H2,1H3/b34-26+,38-37-
InChIKeyZDDIUNGLVGPKEG-LCLSSZJLSA-N
XLogP7.85
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one (CID 122448106) is (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(N(c3ccccc3)C3C=CC=CC3)cc2)O/C1=N\c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one?
The InChIKey is ZDDIUNGLVGPKEG-LCLSSZJLSA-N. The full InChI is InChI=1S/C37H31N3O3/c1-2-39-36(42)34(43-37(39)38-33-21-13-12-20-32(33)35(41)28-14-6-3-7-15-28)26-27-22-24-31(25-23-27)40(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-18,20-26,30H,2,19H2,1H3/b34-26+,38-37-.
What are the key properties of (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one?
(5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one has a molecular weight of 565.67 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-benzoylphenyl)imino-5-[[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one is sourced from PubChem (CID 122448106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).