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

C27H23N3O5 — CID 19569691

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

(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19569691) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19569691
• Molecular Formula: C27H23N3O5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.16
• IUPAC Name: (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1COc1ccc(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H23N3O5/c1-19-3-11-27(24(15-19)30(32)33)35-17-22-16-20(5-12-26(22)34-2)4-10-25(31)21-6-8-23(9-7-21)29-14-13-28-18-29/h3-16,18H,17H2,1-2H3/b10-4+
• InChIKey: PXWLAJGWZOVTMI-ONNFQVAWSA-N
• XLogP: 5.57
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19569691) is (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1COc1ccc(C)cc1[N+](=O)[O-].

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

The InChIKey is PXWLAJGWZOVTMI-ONNFQVAWSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-19-3-11-27(24(15-19)30(32)33)35-17-22-16-20(5-12-26(22)34-2)4-10-25(31)21-6-8-23(9-7-21)29-14-13-28-18-29/h3-16,18H,17H2,1-2H3/b10-4+.

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

(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 469.50 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19569691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).