(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one

C28H31N3O3 — CID 57390896

IUPAC(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(C3(c4ccccc4)CCOCC3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31N3O3/c1-21-19-30(20-29-21)25-11-10-22(18-26(25)33-2)17-23-7-6-14-31(27(23)32)28(12-15-34-16-13-28)24-8-4-3-5-9-24/h3-5,8-11,17-20H,6-7,12-16H2,1-2H3/b23-17+
InChIKeyXHBWVSJWIKUHQZ-HAVVHWLPSA-N
MW457.57 g/mol
LogP4.90
Rot. Bonds5

About (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one (PubChem CID 57390896) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one
PubChem CID57390896
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(C3(c4ccccc4)CCOCC3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31N3O3/c1-21-19-30(20-29-21)25-11-10-22(18-26(25)33-2)17-23-7-6-14-31(27(23)32)28(12-15-34-16-13-28)24-8-4-3-5-9-24/h3-5,8-11,17-20H,6-7,12-16H2,1-2H3/b23-17+
InChIKeyXHBWVSJWIKUHQZ-HAVVHWLPSA-N
XLogP4.90
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one?
The IUPAC name of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one (CID 57390896) is (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one.
What is the SMILES notation for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one?
The canonical SMILES for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one is COc1cc(/C=C2\CCCN(C3(c4ccccc4)CCOCC3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one?
The InChIKey is XHBWVSJWIKUHQZ-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-21-19-30(20-29-21)25-11-10-22(18-26(25)33-2)17-23-7-6-14-31(27(23)32)28(12-15-34-16-13-28)24-8-4-3-5-9-24/h3-5,8-11,17-20H,6-7,12-16H2,1-2H3/b23-17+.
What are the key properties of (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one?
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one has a molecular weight of 457.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(4-phenyloxan-4-yl)piperidin-2-one is sourced from PubChem (CID 57390896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).