[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate

C29H26ClNO6 — CID 126010034

About [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate

[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate (PubChem CID 126010034) has the molecular formula C29H26ClNO6 and a molecular weight of 519.98 g/mol. Its IUPAC name is [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
• PubChem CID: 126010034
• Molecular Formula: C29H26ClNO6
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.14
• IUPAC Name: [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
• SMILES: COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H26ClNO6/c1-29(2,3)19-9-7-18(8-10-19)27(32)36-24-12-6-17(15-25(24)35-5)14-22-28(33)37-26(31-22)21-16-20(30)11-13-23(21)34-4/h6-16H,1-5H3/b22-14-
• InChIKey: GABAQGLPFMCSQZ-HMAPJEAMSA-N
• XLogP: 6.22
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate?

The IUPAC name of [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate (CID 126010034) is [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate is COc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is GABAQGLPFMCSQZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H26ClNO6/c1-29(2,3)19-9-7-18(8-10-19)27(32)36-24-12-6-17(15-25(24)35-5)14-22-28(33)37-26(31-22)21-16-20(30)11-13-23(21)34-4/h6-16H,1-5H3/b22-14-.

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

[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate has a molecular weight of 519.98 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 126010034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).