tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate

C33H42O7S — CID 25180183

About tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate

tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate (PubChem CID 25180183) has the molecular formula C33H42O7S and a molecular weight of 582.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate
• PubChem CID: 25180183
• Molecular Formula: C33H42O7S
• Molecular Weight: 582.76 g/mol
• Exact Mass: 582.27
• IUPAC Name: tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate
• SMILES: CC(C)(C)OC(=O)CCCOc1ccc(C(O)(c2ccc(OCCCC(=O)OC(C)(C)C)cc2)c2cccs2)cc1
• InChI: InChI=1S/C33H42O7S/c1-31(2,3)39-29(34)11-7-21-37-26-17-13-24(14-18-26)33(36,28-10-9-23-41-28)25-15-19-27(20-16-25)38-22-8-12-30(35)40-32(4,5)6/h9-10,13-20,23,36H,7-8,11-12,21-22H2,1-6H3
• InChIKey: LVHGCRFKYHVBPG-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.76
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate?

The IUPAC name of tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate (CID 25180183) is tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate?

The canonical SMILES for tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate is CC(C)(C)OC(=O)CCCOc1ccc(C(O)(c2ccc(OCCCC(=O)OC(C)(C)C)cc2)c2cccs2)cc1.

What is the InChIKey of tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate?

The InChIKey is LVHGCRFKYHVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O7S/c1-31(2,3)39-29(34)11-7-21-37-26-17-13-24(14-18-26)33(36,28-10-9-23-41-28)25-15-19-27(20-16-25)38-22-8-12-30(35)40-32(4,5)6/h9-10,13-20,23,36H,7-8,11-12,21-22H2,1-6H3.

What are the key properties of tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate?

tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate has a molecular weight of 582.76 g/mol, XLogP of 7.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-thiophen-2-ylmethyl]phenoxy]butanoate is sourced from PubChem (CID 25180183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).