methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate

C38H46Cl2N2O8Si — CID 160554942

About methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate

methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate (PubChem CID 160554942) has the molecular formula C38H46Cl2N2O8Si and a molecular weight of 757.78 g/mol. Its IUPAC name is methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate
• PubChem CID: 160554942
• Molecular Formula: C38H46Cl2N2O8Si
• Molecular Weight: 757.78 g/mol
• Exact Mass: 756.24
• IUPAC Name: methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate
• SMILES: COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1.COC(=O)c1c(O[Si](C)(C)C(C)(C)C)cc(C)c(Cl)c1CCC=O
• InChI: InChI=1S/C20H19ClN2O4.C18H27ClO4Si/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13;1-12-11-14(23-24(6,7)18(2,3)4)15(17(21)22-5)13(16(12)19)9-8-10-20/h2-6,9-11,24-25H,7-8,12H2,1H3;10-11H,8-9H2,1-7H3
• InChIKey: QYOBKJHQIFDXLN-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 137.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.78
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate?

The IUPAC name of methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate (CID 160554942) is methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate.

What is the SMILES notation for methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate?

The canonical SMILES for methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1.COC(=O)c1c(O[Si](C)(C)C(C)(C)C)cc(C)c(Cl)c1CCC=O.

What is the InChIKey of methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate?

The InChIKey is QYOBKJHQIFDXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4.C18H27ClO4Si/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13;1-12-11-14(23-24(6,7)18(2,3)4)15(17(21)22-5)13(16(12)19)9-8-10-20/h2-6,9-11,24-25H,7-8,12H2,1H3;10-11H,8-9H2,1-7H3.

What are the key properties of methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate?

methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate has a molecular weight of 757.78 g/mol, XLogP of 8.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate is sourced from PubChem (CID 160554942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).