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

C47H52N4O9S — CID 166172658

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

ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166172658) has the molecular formula C47H52N4O9S and a molecular weight of 849.02 g/mol. Its IUPAC name is ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
• PubChem CID: 166172658
• Molecular Formula: C47H52N4O9S
• Molecular Weight: 849.02 g/mol
• Exact Mass: 848.35
• IUPAC Name: ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(OC)c([C@@H](C)N2Cc3cc(OCc4ccccc4)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
• InChI: InChI=1S/C47H52N4O9S/c1-6-58-46(52)28-42(40-20-21-43-47(32(40)2)48-49-50(43)24-10-11-25-57-30-35-14-17-38(55-4)18-15-35)36-16-22-45(56-5)41(27-36)33(3)51-29-37-26-39(19-23-44(37)60-61(51,53)54)59-31-34-12-8-7-9-13-34/h7-9,12-23,26-27,33,42H,6,10-11,24-25,28-31H2,1-5H3/t33-,42?/m1/s1
• InChIKey: FYIHSSLYZGYHSK-ROKFLYBASA-N
• XLogP: 8.62
• TPSA: 140.54 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.02
LogP ≤ 5	8.62
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-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?

The IUPAC name of ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166172658) is ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.

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

The canonical SMILES for ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(OC)c([C@@H](C)N2Cc3cc(OCc4ccccc4)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C.

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

The InChIKey is FYIHSSLYZGYHSK-ROKFLYBASA-N. The full InChI is InChI=1S/C47H52N4O9S/c1-6-58-46(52)28-42(40-20-21-43-47(32(40)2)48-49-50(43)24-10-11-25-57-30-35-14-17-38(55-4)18-15-35)36-16-22-45(56-5)41(27-36)33(3)51-29-37-26-39(19-23-44(37)60-61(51,53)54)59-31-34-12-8-7-9-13-34/h7-9,12-23,26-27,33,42H,6,10-11,24-25,28-31H2,1-5H3/t33-,42?/m1/s1.

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

ethyl 3-[3-[(1R)-1-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 849.02 g/mol, XLogP of 8.62, 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-(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166172658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).