ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

C37H38N4O8S — CID 166172721

About ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 166172721) has the molecular formula C37H38N4O8S and a molecular weight of 698.80 g/mol. Its IUPAC name is ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 166172721
• Molecular Formula: C37H38N4O8S
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.24
• IUPAC Name: ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCOc2ccccc2C=O)c1C
• InChI: InChI=1S/C37H38N4O8S/c1-4-47-36(44)20-32(26-11-10-24(2)28(18-26)21-40-22-29-19-30(43)12-15-35(29)49-50(40,45)46)31-13-14-33-37(25(31)3)38-39-41(33)16-7-17-48-34-9-6-5-8-27(34)23-42/h5-6,8-15,18-19,23,32,43H,4,7,16-17,20-22H2,1-3H3
• InChIKey: NSMBSOGEZSDYLK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 150.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (CID 166172721) is ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCOc2ccccc2C=O)c1C.

What is the InChIKey of ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The InChIKey is NSMBSOGEZSDYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O8S/c1-4-47-36(44)20-32(26-11-10-24(2)28(18-26)21-40-22-29-19-30(43)12-15-35(29)49-50(40,45)46)31-13-14-33-37(25(31)3)38-39-41(33)16-7-17-48-34-9-6-5-8-27(34)23-42/h5-6,8-15,18-19,23,32,43H,4,7,16-17,20-22H2,1-3H3.

What are the key properties of ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 698.80 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[3-(2-formylphenoxy)propyl]-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166172721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).