methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate

C35H46N2O7 — CID 110204935

About methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate (PubChem CID 110204935) has the molecular formula C35H46N2O7 and a molecular weight of 606.76 g/mol. Its IUPAC name is methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
• PubChem CID: 110204935
• Molecular Formula: C35H46N2O7
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.33
• IUPAC Name: methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
• SMILES: COC(=O)CC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O
• InChI: InChI=1S/C35H46N2O7/c1-34(2,3)27-17-22(18-28(31(27)40)35(4,5)6)26(20-30(39)43-8)33-32(41)29(38)19-25(44-33)21-36-13-15-37(16-14-36)23-9-11-24(42-7)12-10-23/h9-12,17-19,26,40-41H,13-16,20-21H2,1-8H3
• InChIKey: QFCPZIUPZMNSLL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

The IUPAC name of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate (CID 110204935) is methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate.

What is the SMILES notation for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

The canonical SMILES for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate is COC(=O)CC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O.

What is the InChIKey of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

The InChIKey is QFCPZIUPZMNSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O7/c1-34(2,3)27-17-22(18-28(31(27)40)35(4,5)6)26(20-30(39)43-8)33-32(41)29(38)19-25(44-33)21-36-13-15-37(16-14-36)23-9-11-24(42-7)12-10-23/h9-12,17-19,26,40-41H,13-16,20-21H2,1-8H3.

What are the key properties of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate?

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate has a molecular weight of 606.76 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 110204935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).