2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol

C55H60N4O6 — CID 135193569

About 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol

2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol (PubChem CID 135193569) has the molecular formula C55H60N4O6 and a molecular weight of 873.11 g/mol. Its IUPAC name is 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol
• PubChem CID: 135193569
• Molecular Formula: C55H60N4O6
• Molecular Weight: 873.11 g/mol
• Exact Mass: 872.45
• IUPAC Name: 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol
• SMILES: CC(C)(c1ccc2c(c1)CN(CCO)CO2)c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccc(C(C)(C)c6ccc7c(c6)CN(CCO)CO7)cc5C4)cc3)cc1)CO2
• InChI: InChI=1S/C55H60N4O6/c1-54(2,44-9-17-50-40(26-44)30-56(21-23-60)34-62-50)46-11-19-52-42(28-46)32-58(36-64-52)48-13-5-38(6-14-48)25-39-7-15-49(16-8-39)59-33-43-29-47(12-20-53(43)65-37-59)55(3,4)45-10-18-51-41(27-45)31-57(22-24-61)35-63-51/h5-20,26-29,60-61H,21-25,30-37H2,1-4H3
• InChIKey: HRKDVCMBRBAISB-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 90.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.11
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol?

The IUPAC name of 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol (CID 135193569) is 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol.

What is the SMILES notation for 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol?

The canonical SMILES for 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol is CC(C)(c1ccc2c(c1)CN(CCO)CO2)c1ccc2c(c1)CN(c1ccc(Cc3ccc(N4COc5ccc(C(C)(C)c6ccc7c(c6)CN(CCO)CO7)cc5C4)cc3)cc1)CO2.

What is the InChIKey of 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol?

The InChIKey is HRKDVCMBRBAISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N4O6/c1-54(2,44-9-17-50-40(26-44)30-56(21-23-60)34-62-50)46-11-19-52-42(28-46)32-58(36-64-52)48-13-5-38(6-14-48)25-39-7-15-49(16-8-39)59-33-43-29-47(12-20-53(43)65-37-59)55(3,4)45-10-18-51-41(27-45)31-57(22-24-61)35-63-51/h5-20,26-29,60-61H,21-25,30-37H2,1-4H3.

What are the key properties of 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol?

2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol has a molecular weight of 873.11 g/mol, XLogP of 8.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol is sourced from PubChem (CID 135193569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).