8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

C45H56N4O10 — CID 69031522

About 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 69031522) has the molecular formula C45H56N4O10 and a molecular weight of 812.96 g/mol. Its IUPAC name is 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
• PubChem CID: 69031522
• Molecular Formula: C45H56N4O10
• Molecular Weight: 812.96 g/mol
• Exact Mass: 812.40
• IUPAC Name: 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
• SMILES: CCCCOc1ccc(CC(C)(C)NC(C(O)c2ccc(O)c3c2OCC(=O)N3)C(O)(CNC(C)(C)Cc2ccc(OC)cc2)c2ccc(O)c3c2OCC(=O)N3)cc1
• InChI: InChI=1S/C45H56N4O10/c1-7-8-21-57-30-15-11-28(12-16-30)23-44(4,5)49-42(39(54)31-17-19-33(50)37-40(31)58-24-35(52)47-37)45(55,32-18-20-34(51)38-41(32)59-25-36(53)48-38)26-46-43(2,3)22-27-9-13-29(56-6)14-10-27/h9-20,39,42,46,49-51,54-55H,7-8,21-26H2,1-6H3,(H,47,52)(H,48,53)
• InChIKey: QJNFQXWHDDBWFO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 200.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	812.96
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The IUPAC name of 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 69031522) is 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is CCCCOc1ccc(CC(C)(C)NC(C(O)c2ccc(O)c3c2OCC(=O)N3)C(O)(CNC(C)(C)Cc2ccc(OC)cc2)c2ccc(O)c3c2OCC(=O)N3)cc1.

What is the InChIKey of 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The InChIKey is QJNFQXWHDDBWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O10/c1-7-8-21-57-30-15-11-28(12-16-30)23-44(4,5)49-42(39(54)31-17-19-33(50)37-40(31)58-24-35(52)47-37)45(55,32-18-20-34(51)38-41(32)59-25-36(53)48-38)26-46-43(2,3)22-27-9-13-29(56-6)14-10-27/h9-20,39,42,46,49-51,54-55H,7-8,21-26H2,1-6H3,(H,47,52)(H,48,53).

What are the key properties of 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 812.96 g/mol, XLogP of 5.46, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 69031522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).