ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate

C43H50N4O8S — CID 166061849

About ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate

ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate (PubChem CID 166061849) has the molecular formula C43H50N4O8S and a molecular weight of 782.96 g/mol. Its IUPAC name is ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate
• PubChem CID: 166061849
• Molecular Formula: C43H50N4O8S
• Molecular Weight: 782.96 g/mol
• Exact Mass: 782.33
• IUPAC Name: ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(OC)c(C(C)N2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCOCc2ccccc2)c1C
• InChI: InChI=1S/C43H50N4O8S/c1-5-53-41(48)28-38(36-20-21-39-43(31(36)2)44-45-46(39)24-13-8-14-26-52-29-33-15-9-6-10-16-33)35-19-22-40(51-4)37(27-35)32(3)47-25-23-42(55-56(47,49)50)54-30-34-17-11-7-12-18-34/h6-7,9-12,15-23,27,32,38H,5,8,13-14,24-26,28-30H2,1-4H3
• InChIKey: KFALZTNSQABGEB-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 131.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.96
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate?

The IUPAC name of ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate (CID 166061849) is ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate?

The canonical SMILES for ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(OC)c(C(C)N2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCOCc2ccccc2)c1C.

What is the InChIKey of ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate?

The InChIKey is KFALZTNSQABGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O8S/c1-5-53-41(48)28-38(36-20-21-39-43(31(36)2)44-45-46(39)24-13-8-14-26-52-29-33-15-9-6-10-16-33)35-19-22-40(51-4)37(27-35)32(3)47-25-23-42(55-56(47,49)50)54-30-34-17-11-7-12-18-34/h6-7,9-12,15-23,27,32,38H,5,8,13-14,24-26,28-30H2,1-4H3.

What are the key properties of ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate?

ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate has a molecular weight of 782.96 g/mol, XLogP of 7.92, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).