[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate

C25H20ClNO5 — CID 19674602

About [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate

[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate (PubChem CID 19674602) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate.

Molecular Properties

• Compound Name: [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
• PubChem CID: 19674602
• Molecular Formula: C25H20ClNO5
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.10
• IUPAC Name: [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
• SMILES: CCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OC
• InChI: InChI=1S/C25H20ClNO5/c1-3-6-22(28)31-23-19(26)11-15(13-21(23)30-2)12-20-25(29)32-24(27-20)18-10-9-16-7-4-5-8-17(16)14-18/h4-5,7-14H,3,6H2,1-2H3/b20-12-
• InChIKey: QZLSXNJJIOWXIT-NDENLUEZSA-N
• XLogP: 5.55
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?

The IUPAC name of [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate (CID 19674602) is [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate.

What is the SMILES notation for [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?

The canonical SMILES for [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate is CCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OC.

What is the InChIKey of [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?

The InChIKey is QZLSXNJJIOWXIT-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-3-6-22(28)31-23-19(26)11-15(13-21(23)30-2)12-20-25(29)32-24(27-20)18-10-9-16-7-4-5-8-17(16)14-18/h4-5,7-14H,3,6H2,1-2H3/b20-12-.

What are the key properties of [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate?

[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate has a molecular weight of 449.89 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate is sourced from PubChem (CID 19674602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).