[2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate

C21H17IN2O7 — CID 19667351

About [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate

[2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (PubChem CID 19667351) has the molecular formula C21H17IN2O7 and a molecular weight of 536.28 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

Molecular Properties

• Compound Name: [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
• PubChem CID: 19667351
• Molecular Formula: C21H17IN2O7
• Molecular Weight: 536.28 g/mol
• Exact Mass: 536.01
• IUPAC Name: [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
• SMILES: CCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC
• InChI: InChI=1S/C21H17IN2O7/c1-4-18(25)30-19-14(22)8-12(10-17(19)29-3)9-15-21(26)31-20(23-15)13-5-6-16(24(27)28)11(2)7-13/h5-10H,4H2,1-3H3/b15-9-
• InChIKey: GISNVMHFLZXHMN-DHDCSXOGSA-N
• XLogP: 4.18
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?

The IUPAC name of [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate (CID 19667351) is [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate.

What is the SMILES notation for [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?

The canonical SMILES for [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is CCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OC.

What is the InChIKey of [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?

The InChIKey is GISNVMHFLZXHMN-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H17IN2O7/c1-4-18(25)30-19-14(22)8-12(10-17(19)29-3)9-15-21(26)31-20(23-15)13-5-6-16(24(27)28)11(2)7-13/h5-10H,4H2,1-3H3/b15-9-.

What are the key properties of [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate?

[2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate has a molecular weight of 536.28 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate is sourced from PubChem (CID 19667351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).