(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide

C27H27N3O4 — CID 89070661

About (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide (PubChem CID 89070661) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide
• PubChem CID: 89070661
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(N3C=C(C)NC3)c2)cc1O
• InChI: InChI=1S/C27H27N3O4/c1-19-16-30(18-28-19)22-7-5-8-23(15-22)34-17-21-6-3-4-9-24(21)29-27(32)13-11-20-10-12-26(33-2)25(31)14-20/h3-16,28,31H,17-18H2,1-2H3,(H,29,32)/b13-11+
• InChIKey: UMYQWJRLBXGZHD-ACCUITESSA-N
• XLogP: 4.86
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide (CID 89070661) is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(N3C=C(C)NC3)c2)cc1O.

What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide?

The InChIKey is UMYQWJRLBXGZHD-ACCUITESSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-16-30(18-28-19)22-7-5-8-23(15-22)34-17-21-6-3-4-9-24(21)29-27(32)13-11-20-10-12-26(33-2)25(31)14-20/h3-16,28,31H,17-18H2,1-2H3,(H,29,32)/b13-11+.

What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide?

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 89070661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).