[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate

C19H12ClIN2O7 — CID 3119127

About [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate

[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (PubChem CID 3119127) has the molecular formula C19H12ClIN2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
• PubChem CID: 3119127
• Molecular Formula: C19H12ClIN2O7
• Molecular Weight: 542.67 g/mol
• Exact Mass: 541.94
• IUPAC Name: [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
• SMILES: COc1cc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(I)c1OC(C)=O
• InChI: InChI=1S/C19H12ClIN2O7/c1-9(24)29-17-14(21)5-10(7-16(17)28-2)6-15-19(25)30-18(22-15)12-8-11(23(26)27)3-4-13(12)20/h3-8H,1-2H3
• InChIKey: HBCGJXDJYYHHOZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.13
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 [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

The IUPAC name of [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate (CID 3119127) is [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate.

What is the SMILES notation for [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

The canonical SMILES for [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is COc1cc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(I)c1OC(C)=O.

What is the InChIKey of [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

The InChIKey is HBCGJXDJYYHHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClIN2O7/c1-9(24)29-17-14(21)5-10(7-16(17)28-2)6-15-19(25)30-18(22-15)12-8-11(23(26)27)3-4-13(12)20/h3-8H,1-2H3.

What are the key properties of [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate?

[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate has a molecular weight of 542.67 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate is sourced from PubChem (CID 3119127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).