(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C29H22ClNO4 — CID 19674620

About (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 19674620) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• PubChem CID: 19674620
• Molecular Formula: C29H22ClNO4
• Molecular Weight: 483.95 g/mol
• Exact Mass: 483.12
• IUPAC Name: (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Cl)c1OCc1cccc(C)c1
• InChI: InChI=1S/C29H22ClNO4/c1-18-6-5-7-19(12-18)17-34-27-24(30)13-20(15-26(27)33-2)14-25-29(32)35-28(31-25)23-11-10-21-8-3-4-9-22(21)16-23/h3-16H,17H2,1-2H3/b25-14-
• InChIKey: JPENUVUDYJJNQY-QFEZKATASA-N
• XLogP: 6.73
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.95
LogP ≤ 5	6.73
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)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 19674620) is (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Cl)c1OCc1cccc(C)c1.

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

The InChIKey is JPENUVUDYJJNQY-QFEZKATASA-N. The full InChI is InChI=1S/C29H22ClNO4/c1-18-6-5-7-19(12-18)17-34-27-24(30)13-20(15-26(27)33-2)14-25-29(32)35-28(31-25)23-11-10-21-8-3-4-9-22(21)16-23/h3-16H,17H2,1-2H3/b25-14-.

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

(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 483.95 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 19674620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).