[4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate

C51H58O7S2 — CID 155236361

About [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate

[4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 155236361) has the molecular formula C51H58O7S2 and a molecular weight of 847.15 g/mol. Its IUPAC name is [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
• PubChem CID: 155236361
• Molecular Formula: C51H58O7S2
• Molecular Weight: 847.15 g/mol
• Exact Mass: 846.36
• IUPAC Name: [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
• SMILES: CC(C)(C)CC(C(=O)OC(C)(C)CC(C)(C)OC(COc1ccc2cc(-c3ccccc3)c(=O)sc2c1)COc1ccc2cc(-c3ccccc3)c(=O)sc2c1)C(C)(C)C
• InChI: InChI=1S/C51H58O7S2/c1-48(2,3)29-42(49(4,5)6)45(52)58-51(9,10)32-50(7,8)57-39(30-55-37-23-21-35-25-40(33-17-13-11-14-18-33)46(53)59-43(35)27-37)31-56-38-24-22-36-26-41(34-19-15-12-16-20-34)47(54)60-44(36)28-38/h11-28,39,42H,29-32H2,1-10H3
• InChIKey: QZCKMSWZNOCAKD-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 88.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.15
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

The IUPAC name of [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate (CID 155236361) is [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate.

What is the SMILES notation for [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

The canonical SMILES for [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OC(C)(C)CC(C)(C)OC(COc1ccc2cc(-c3ccccc3)c(=O)sc2c1)COc1ccc2cc(-c3ccccc3)c(=O)sc2c1)C(C)(C)C.

What is the InChIKey of [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

The InChIKey is QZCKMSWZNOCAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58O7S2/c1-48(2,3)29-42(49(4,5)6)45(52)58-51(9,10)32-50(7,8)57-39(30-55-37-23-21-35-25-40(33-17-13-11-14-18-33)46(53)59-43(35)27-37)31-56-38-24-22-36-26-41(34-19-15-12-16-20-34)47(54)60-44(36)28-38/h11-28,39,42H,29-32H2,1-10H3.

What are the key properties of [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

[4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 847.15 g/mol, XLogP of 12.60, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,3-bis[(2-oxo-3-phenylthiochromen-7-yl)oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 155236361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).