[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate

C25H29Cl3O7Si — CID 140988184

About [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate

[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 140988184) has the molecular formula C25H29Cl3O7Si and a molecular weight of 575.95 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
• PubChem CID: 140988184
• Molecular Formula: C25H29Cl3O7Si
• Molecular Weight: 575.95 g/mol
• Exact Mass: 574.07
• IUPAC Name: [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2OC)cc1OC
• InChI: InChI=1S/C25H29Cl3O7Si/c1-31-20-12-10-19(17-23(20)33-3)25(30)35-21-11-8-18(16-22(21)32-2)9-13-24(29)34-14-6-4-5-7-15-36(26,27)28/h8-13,16-17H,4-7,14-15H2,1-3H3/b13-9+
• InChIKey: XSRDXNYGMHWXEF-UKTHLTGXSA-N
• XLogP: 6.70
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.95
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate?

The IUPAC name of [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate (CID 140988184) is [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate.

What is the SMILES notation for [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate?

The canonical SMILES for [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCC[Si](Cl)(Cl)Cl)cc2OC)cc1OC.

What is the InChIKey of [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate?

The InChIKey is XSRDXNYGMHWXEF-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H29Cl3O7Si/c1-31-20-12-10-19(17-23(20)33-3)25(30)35-21-11-8-18(16-22(21)32-2)9-13-24(29)34-14-6-4-5-7-15-36(26,27)28/h8-13,16-17H,4-7,14-15H2,1-3H3/b13-9+.

What are the key properties of [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate?

[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 575.95 g/mol, XLogP of 6.70, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 140988184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).