2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide

C32H27N3O4 — CID 122177853

About 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide

2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 122177853) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 122177853
• Molecular Formula: C32H27N3O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
• SMILES: COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)c1
• InChI: InChI=1S/C32H27N3O4/c1-22-8-6-11-25(18-22)33-30(36)21-39-27-16-14-23(15-17-27)19-29-32(37)35(26-12-7-13-28(20-26)38-2)31(34-29)24-9-4-3-5-10-24/h3-20H,21H2,1-2H3,(H,33,36)/b29-19-
• InChIKey: IHUXBTPTPDXDMS-CEUNXORHSA-N
• XLogP: 5.86
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide (CID 122177853) is 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)c1.

What is the InChIKey of 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is IHUXBTPTPDXDMS-CEUNXORHSA-N. The full InChI is InChI=1S/C32H27N3O4/c1-22-8-6-11-25(18-22)33-30(36)21-39-27-16-14-23(15-17-27)19-29-32(37)35(26-12-7-13-28(20-26)38-2)31(34-29)24-9-4-3-5-10-24/h3-20H,21H2,1-2H3,(H,33,36)/b29-19-.

What are the key properties of 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide?

2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 122177853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).