[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate

C21H17Cl2NO5 — CID 19672659

About [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate

[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate (PubChem CID 19672659) has the molecular formula C21H17Cl2NO5 and a molecular weight of 434.28 g/mol. Its IUPAC name is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
• PubChem CID: 19672659
• Molecular Formula: C21H17Cl2NO5
• Molecular Weight: 434.28 g/mol
• Exact Mass: 433.05
• IUPAC Name: [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC
• InChI: InChI=1S/C21H17Cl2NO5/c1-3-4-19(25)28-17-8-5-12(10-18(17)27-2)9-16-21(26)29-20(24-16)13-6-7-14(22)15(23)11-13/h5-11H,3-4H2,1-2H3/b16-9-
• InChIKey: NWMCDXNSQQVEFR-SXGWCWSVSA-N
• XLogP: 5.05
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.28
LogP ≤ 5	5.05
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 [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate?

The IUPAC name of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate (CID 19672659) is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate.

What is the SMILES notation for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate?

The canonical SMILES for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate is CCCC(=O)Oc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OC.

What is the InChIKey of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate?

The InChIKey is NWMCDXNSQQVEFR-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H17Cl2NO5/c1-3-4-19(25)28-17-8-5-12(10-18(17)27-2)9-16-21(26)29-20(24-16)13-6-7-14(22)15(23)11-13/h5-11H,3-4H2,1-2H3/b16-9-.

What are the key properties of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate?

[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate has a molecular weight of 434.28 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate is sourced from PubChem (CID 19672659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).