(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

C24H17Cl2NO4 — CID 126010344

About (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 126010344) has the molecular formula C24H17Cl2NO4 and a molecular weight of 454.31 g/mol. Its IUPAC name is (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 126010344
• Molecular Formula: C24H17Cl2NO4
• Molecular Weight: 454.31 g/mol
• Exact Mass: 453.05
• IUPAC Name: (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)O1
• InChI: InChI=1S/C24H17Cl2NO4/c1-29-22-11-10-18(26)13-19(22)23-27-20(24(28)31-23)12-16-4-2-3-5-21(16)30-14-15-6-8-17(25)9-7-15/h2-13H,14H2,1H3/b20-12-
• InChIKey: KNQCRTMRGOSFTM-NDENLUEZSA-N
• XLogP: 5.93
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.31
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 126010344) is (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C(=O)O1.

What is the InChIKey of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is KNQCRTMRGOSFTM-NDENLUEZSA-N. The full InChI is InChI=1S/C24H17Cl2NO4/c1-29-22-11-10-18(26)13-19(22)23-27-20(24(28)31-23)12-16-4-2-3-5-21(16)30-14-15-6-8-17(25)9-7-15/h2-13H,14H2,1H3/b20-12-.

What are the key properties of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 454.31 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 126010344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).