ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate

C48H54N4O9S — CID 166172883

About ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate

ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166172883) has the molecular formula C48H54N4O9S and a molecular weight of 863.05 g/mol. Its IUPAC name is ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
• PubChem CID: 166172883
• Molecular Formula: C48H54N4O9S
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.36
• IUPAC Name: ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c([C@@H](C)N2Cc3cc(OCc4ccccc4)cc(OC)c3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
• InChI: InChI=1S/C48H54N4O9S/c1-7-59-46(53)28-43(41-21-22-44-47(33(41)3)49-50-51(44)23-11-12-24-58-30-36-16-19-39(56-5)20-17-36)37-18-15-32(2)42(26-37)34(4)52-29-38-25-40(60-31-35-13-9-8-10-14-35)27-45(57-6)48(38)61-62(52,54)55/h8-10,13-22,25-27,34,43H,7,11-12,23-24,28-31H2,1-6H3/t34-,43?/m1/s1
• InChIKey: WATYNOHLDSTDAR-UQLGGBPNSA-N
• XLogP: 8.93
• TPSA: 140.54 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?

The IUPAC name of ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166172883) is ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?

The canonical SMILES for ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c([C@@H](C)N2Cc3cc(OCc4ccccc4)cc(OC)c3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C.

What is the InChIKey of ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?

The InChIKey is WATYNOHLDSTDAR-UQLGGBPNSA-N. The full InChI is InChI=1S/C48H54N4O9S/c1-7-59-46(53)28-43(41-21-22-44-47(33(41)3)49-50-51(44)23-11-12-24-58-30-36-16-19-39(56-5)20-17-36)37-18-15-32(2)42(26-37)34(4)52-29-38-25-40(60-31-35-13-9-8-10-14-35)27-45(57-6)48(38)61-62(52,54)55/h8-10,13-22,25-27,34,43H,7,11-12,23-24,28-31H2,1-6H3/t34-,43?/m1/s1.

What are the key properties of ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?

ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 863.05 g/mol, XLogP of 8.93, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(1R)-1-(8-methoxy-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166172883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).