3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one

C29H27N3O3 — CID 4313497

About 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one

3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one (PubChem CID 4313497) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one
• PubChem CID: 4313497
• Molecular Formula: C29H27N3O3
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.21
• IUPAC Name: 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one
• SMILES: CCN1C(=O)C(=C2C=Cc3cc(C)ccc3N2CC)O/C1=N\c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C29H27N3O3/c1-4-31-25-17-11-20(3)19-21(25)12-18-26(31)27-28(33)32(5-2)29(35-27)30-22-13-15-24(16-14-22)34-23-9-7-6-8-10-23/h6-19H,4-5H2,1-3H3/b27-26?,30-29-
• InChIKey: ZRKNCTMHTFQEEG-ZTNFCGAOSA-N
• XLogP: 6.42
• TPSA: 54.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_J(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one?

The IUPAC name of 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one (CID 4313497) is 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one?

The canonical SMILES for 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one is CCN1C(=O)C(=C2C=Cc3cc(C)ccc3N2CC)O/C1=N\c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one?

The InChIKey is ZRKNCTMHTFQEEG-ZTNFCGAOSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-4-31-25-17-11-20(3)19-21(25)12-18-26(31)27-28(33)32(5-2)29(35-27)30-22-13-15-24(16-14-22)34-23-9-7-6-8-10-23/h6-19H,4-5H2,1-3H3/b27-26?,30-29-.

What are the key properties of 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one?

3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one has a molecular weight of 465.55 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(1-ethyl-6-methylquinolin-2-ylidene)-2-(4-phenoxyphenyl)imino-1,3-oxazolidin-4-one is sourced from PubChem (CID 4313497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).