tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C30H30O4S — CID 90343094

About tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 90343094) has the molecular formula C30H30O4S and a molecular weight of 486.63 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• PubChem CID: 90343094
• Molecular Formula: C30H30O4S
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.19
• IUPAC Name: tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
• SMILES: COc1ccc2c(Oc3ccc(/C=C/C(=O)OC(C)(C)C)cc3)c(-c3cc(C)cc(C)c3)sc2c1
• InChI: InChI=1S/C30H30O4S/c1-19-15-20(2)17-22(16-19)29-28(25-13-12-24(32-6)18-26(25)35-29)33-23-10-7-21(8-11-23)9-14-27(31)34-30(3,4)5/h7-18H,1-6H3/b14-9+
• InChIKey: UHZONXSZBXEQIY-NTEUORMPSA-N
• XLogP: 8.34
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The IUPAC name of tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 90343094) is tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

What is the SMILES notation for tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The canonical SMILES for tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COc1ccc2c(Oc3ccc(/C=C/C(=O)OC(C)(C)C)cc3)c(-c3cc(C)cc(C)c3)sc2c1.

What is the InChIKey of tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

The InChIKey is UHZONXSZBXEQIY-NTEUORMPSA-N. The full InChI is InChI=1S/C30H30O4S/c1-19-15-20(2)17-22(16-19)29-28(25-13-12-24(32-6)18-26(25)35-29)33-23-10-7-21(8-11-23)9-14-27(31)34-30(3,4)5/h7-18H,1-6H3/b14-9+.

What are the key properties of tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?

tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 486.63 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 90343094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).