(2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C24H25NO3 — CID 15517828

IUPAC(2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)C3CCC2N3C)cc1
InChIInChI=1S/C24H25NO3/c1-25-22-12-13-23(25)21(15-17-6-10-19(28-3)11-7-17)24(26)20(22)14-16-4-8-18(27-2)9-5-16/h4-11,14-15,22-23H,12-13H2,1-3H3/b20-14+,21-15+
InChIKeyOZAOMVHKXMOQGV-OZNQKUEASA-N
MW375.47 g/mol
LogP4.22
Rot. Bonds4

About (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 15517828) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID15517828
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)C3CCC2N3C)cc1
InChIInChI=1S/C24H25NO3/c1-25-22-12-13-23(25)21(15-17-6-10-19(28-3)11-7-17)24(26)20(22)14-16-4-8-18(27-2)9-5-16/h4-11,14-15,22-23H,12-13H2,1-3H3/b20-14+,21-15+
InChIKeyOZAOMVHKXMOQGV-OZNQKUEASA-N
XLogP4.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 15517828) is (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is COc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)C3CCC2N3C)cc1.
What is the InChIKey of (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is OZAOMVHKXMOQGV-OZNQKUEASA-N. The full InChI is InChI=1S/C24H25NO3/c1-25-22-12-13-23(25)21(15-17-6-10-19(28-3)11-7-17)24(26)20(22)14-16-4-8-18(27-2)9-5-16/h4-11,14-15,22-23H,12-13H2,1-3H3/b20-14+,21-15+.
What are the key properties of (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 375.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4-bis[(4-methoxyphenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 15517828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).