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

C31H22INO5 — CID 19665730

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

[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 19665730) has the molecular formula C31H22INO5 and a molecular weight of 615.42 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 19665730
• Molecular Formula: C31H22INO5
• Molecular Weight: 615.42 g/mol
• Exact Mass: 615.05
• IUPAC Name: [2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: COc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(I)c1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H22INO5/c1-19-8-10-24(11-9-19)30(34)37-28-25(32)16-20(18-27(28)36-2)17-26-31(35)38-29(33-26)23-14-12-22(13-15-23)21-6-4-3-5-7-21/h3-18H,1-2H3/b26-17-
• InChIKey: HWQSRBOFGGFBEX-ONUIUJJFSA-N
• XLogP: 6.84
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.42
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate (CID 19665730) is [2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate is COc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(I)c1OC(=O)c1ccc(C)cc1.

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

The InChIKey is HWQSRBOFGGFBEX-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H22INO5/c1-19-8-10-24(11-9-19)30(34)37-28-25(32)16-20(18-27(28)36-2)17-26-31(35)38-29(33-26)23-14-12-22(13-15-23)21-6-4-3-5-7-21/h3-18H,1-2H3/b26-17-.

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

[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 615.42 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 19665730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).