ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C33H38N2O7 — CID 23124780

About ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 23124780) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• PubChem CID: 23124780
• Molecular Formula: C33H38N2O7
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.27
• IUPAC Name: ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
• SMILES: CCOC(=O)C1CN(CCCC(=O)OC)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1
• InChI: InChI=1S/C33H38N2O7/c1-3-40-33(38)29-23-35(21-10-16-30(36)39-2)28-15-9-14-27(31(28)42-29)34-32(37)25-17-19-26(20-18-25)41-22-8-7-13-24-11-5-4-6-12-24/h4-6,9,11-12,14-15,17-20,29H,3,7-8,10,13,16,21-23H2,1-2H3,(H,34,37)
• InChIKey: WDGDHDLDNWQCQA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The IUPAC name of ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 23124780) is ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

What is the SMILES notation for ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The canonical SMILES for ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(CCCC(=O)OC)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1.

What is the InChIKey of ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

The InChIKey is WDGDHDLDNWQCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-3-40-33(38)29-23-35(21-10-16-30(36)39-2)28-15-9-14-27(31(28)42-29)34-32(37)25-17-19-26(20-18-25)41-22-8-7-13-24-11-5-4-6-12-24/h4-6,9,11-12,14-15,17-20,29H,3,7-8,10,13,16,21-23H2,1-2H3,(H,34,37).

What are the key properties of ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?

ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 574.67 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 23124780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).