5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one

C30H34N2O6 — CID 92762143

About 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one

5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 92762143) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
• PubChem CID: 92762143
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
• SMILES: CC(C)(C)c1ccc(COc2coc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2=O)cc1
• InChI: InChI=1S/C30H34N2O6/c1-30(2,3)22-10-8-21(9-11-22)18-36-27-19-35-23(16-24(27)33)17-31-12-14-32(15-13-31)29(34)28-20-37-25-6-4-5-7-26(25)38-28/h4-11,16,19,28H,12-15,17-18,20H2,1-3H3/t28-/m1/s1
• InChIKey: FFRBNNNPGZDYTP-MUUNZHRXSA-N
• XLogP: 4.00
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?

The IUPAC name of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one (CID 92762143) is 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one.

What is the SMILES notation for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?

The canonical SMILES for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one is CC(C)(C)c1ccc(COc2coc(CN3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)cc2=O)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?

The InChIKey is FFRBNNNPGZDYTP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-30(2,3)22-10-8-21(9-11-22)18-36-27-19-35-23(16-24(27)33)17-31-12-14-32(15-13-31)29(34)28-20-37-25-6-4-5-7-26(25)38-28/h4-11,16,19,28H,12-15,17-18,20H2,1-3H3/t28-/m1/s1.

What are the key properties of 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one?

5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 518.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 92762143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).