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

C31H24ClN3O4 — CID 122177917

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

N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide (PubChem CID 122177917) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 122177917
• Molecular Formula: C31H24ClN3O4
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.15
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)c1
• InChI: InChI=1S/C31H24ClN3O4/c1-38-27-9-5-8-25(19-27)35-30(22-6-3-2-4-7-22)34-28(31(35)37)18-21-10-16-26(17-11-21)39-20-29(36)33-24-14-12-23(32)13-15-24/h2-19H,20H2,1H3,(H,33,36)/b28-18-
• InChIKey: UUCFLLIALOFCDH-VEILYXNESA-N
• XLogP: 6.20
• 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	538.00
LogP ≤ 5	6.20
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 N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide (CID 122177917) is N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide is COc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)c1.

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

The InChIKey is UUCFLLIALOFCDH-VEILYXNESA-N. The full InChI is InChI=1S/C31H24ClN3O4/c1-38-27-9-5-8-25(19-27)35-30(22-6-3-2-4-7-22)34-28(31(35)37)18-21-10-16-26(17-11-21)39-20-29(36)33-24-14-12-23(32)13-15-24/h2-19H,20H2,1H3,(H,33,36)/b28-18-.

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

N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide has a molecular weight of 538.00 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(Z)-[1-(3-methoxyphenyl)-5-oxo-2-phenylimidazol-4-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 122177917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).