(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one

C29H26N2O3 — CID 19541221

About (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19541221) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19541221
• Molecular Formula: C29H26N2O3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.19
• IUPAC Name: (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: C=CCc1ccccc1OCc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)ccc1OC
• InChI: InChI=1S/C29H26N2O3/c1-3-6-24-7-4-5-8-29(24)34-20-25-19-22(10-16-28(25)33-2)9-15-27(32)23-11-13-26(14-12-23)31-18-17-30-21-31/h3-5,7-19,21H,1,6,20H2,2H3/b15-9+
• InChIKey: FDABZOUKYYVECR-OQLLNIDSSA-N
• XLogP: 6.08
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19541221) is (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is C=CCc1ccccc1OCc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)ccc1OC.

What is the InChIKey of (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is FDABZOUKYYVECR-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-3-6-24-7-4-5-8-29(24)34-20-25-19-22(10-16-28(25)33-2)9-15-27(32)23-11-13-26(14-12-23)31-18-17-30-21-31/h3-5,7-19,21H,1,6,20H2,2H3/b15-9+.

What are the key properties of (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 450.54 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19541221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).