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

C25H16ClIN2O7 — CID 19662669

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

[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate (PubChem CID 19662669) has the molecular formula C25H16ClIN2O7 and a molecular weight of 618.77 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
• PubChem CID: 19662669
• Molecular Formula: C25H16ClIN2O7
• Molecular Weight: 618.77 g/mol
• Exact Mass: 617.97
• IUPAC Name: [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate
• SMILES: COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OC(=O)c1ccccc1C
• InChI: InChI=1S/C25H16ClIN2O7/c1-13-5-3-4-6-16(13)24(30)35-22-18(27)9-14(11-21(22)34-2)10-19-25(31)36-23(28-19)15-7-8-17(26)20(12-15)29(32)33/h3-12H,1-2H3/b19-10-
• InChIKey: CAHMIOSVHFXFIQ-GRSHGNNSSA-N
• XLogP: 5.73
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	5.73
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-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate?

The IUPAC name of [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate (CID 19662669) is [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate is COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OC(=O)c1ccccc1C.

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

The InChIKey is CAHMIOSVHFXFIQ-GRSHGNNSSA-N. The full InChI is InChI=1S/C25H16ClIN2O7/c1-13-5-3-4-6-16(13)24(30)35-22-18(27)9-14(11-21(22)34-2)10-19-25(31)36-23(28-19)15-7-8-17(26)20(12-15)29(32)33/h3-12H,1-2H3/b19-10-.

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

[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate has a molecular weight of 618.77 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 19662669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).