4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C31H36N2O6 — CID 90899571

About 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 90899571) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• PubChem CID: 90899571
• Molecular Formula: C31H36N2O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• SMILES: COC(=O)CCCN1CC(C(=O)O)Oc2c(NCc3ccc(OCCCCc4ccccc4)cc3)cccc21
• InChI: InChI=1S/C31H36N2O6/c1-37-29(34)14-8-19-33-22-28(31(35)36)39-30-26(12-7-13-27(30)33)32-21-24-15-17-25(18-16-24)38-20-6-5-11-23-9-3-2-4-10-23/h2-4,7,9-10,12-13,15-18,28,32H,5-6,8,11,14,19-22H2,1H3,(H,35,36)
• InChIKey: RIEGWXLRFOKJFF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The IUPAC name of 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 90899571) is 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

What is the SMILES notation for 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The canonical SMILES for 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is COC(=O)CCCN1CC(C(=O)O)Oc2c(NCc3ccc(OCCCCc4ccccc4)cc3)cccc21.

What is the InChIKey of 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

The InChIKey is RIEGWXLRFOKJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-37-29(34)14-8-19-33-22-28(31(35)36)39-30-26(12-7-13-27(30)33)32-21-24-15-17-25(18-16-24)38-20-6-5-11-23-9-3-2-4-10-23/h2-4,7,9-10,12-13,15-18,28,32H,5-6,8,11,14,19-22H2,1H3,(H,35,36).

What are the key properties of 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?

4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 90899571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).