2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone

C36H36F2O8 — CID 123949020

About 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone

2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone (PubChem CID 123949020) has the molecular formula C36H36F2O8 and a molecular weight of 634.67 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone
• PubChem CID: 123949020
• Molecular Formula: C36H36F2O8
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.24
• IUPAC Name: 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone
• SMILES: CCCc1cc(C(=O)COc2ccc(C(C)(C)C)cc2)c(OCc2cc(C(=O)COc3ccc(F)cc3F)c(O)cc2O)cc1O
• InChI: InChI=1S/C36H36F2O8/c1-5-6-21-13-27(33(43)19-44-25-10-7-23(8-11-25)36(2,3)4)35(17-30(21)40)45-18-22-14-26(31(41)16-29(22)39)32(42)20-46-34-12-9-24(37)15-28(34)38/h7-17,39-41H,5-6,18-20H2,1-4H3
• InChIKey: SMDQRYHVPHFESM-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone?

The IUPAC name of 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone (CID 123949020) is 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone.

What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone?

The canonical SMILES for 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone is CCCc1cc(C(=O)COc2ccc(C(C)(C)C)cc2)c(OCc2cc(C(=O)COc3ccc(F)cc3F)c(O)cc2O)cc1O.

What is the InChIKey of 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone?

The InChIKey is SMDQRYHVPHFESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2O8/c1-5-6-21-13-27(33(43)19-44-25-10-7-23(8-11-25)36(2,3)4)35(17-30(21)40)45-18-22-14-26(31(41)16-29(22)39)32(42)20-46-34-12-9-24(37)15-28(34)38/h7-17,39-41H,5-6,18-20H2,1-4H3.

What are the key properties of 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone?

2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone has a molecular weight of 634.67 g/mol, XLogP of 7.43, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenoxy)-1-[2-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-4-hydroxy-5-propylphenyl]ethanone is sourced from PubChem (CID 123949020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).