ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate

C45H47FN4O7S — CID 166172856

IUPACethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)c(F)cc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C45H47FN4O7S/c1-4-55-44(51)25-39(38-19-20-41-45(32(38)3)47-48-50(41)21-11-12-22-54-29-33-13-7-5-8-14-33)35-18-17-31(2)36(23-35)27-49-28-37-24-43(56-30-34-15-9-6-10-16-34)40(46)26-42(37)57-58(49,52)53/h5-10,13-20,23-24,26,39H,4,11-12,21-22,25,27-30H2,1-3H3
InChIKeyJNZZSPQEWLWYQW-UHFFFAOYSA-N
MW806.96 g/mol
LogP8.49
Rot. Bonds17

About ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate

ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate (PubChem CID 166172856) has the molecular formula C45H47FN4O7S and a molecular weight of 806.96 g/mol. Its IUPAC name is ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
PubChem CID166172856
Molecular FormulaC45H47FN4O7S
Molecular Weight806.96 g/mol
Exact Mass806.31
IUPAC Nameethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)c(F)cc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C45H47FN4O7S/c1-4-55-44(51)25-39(38-19-20-41-45(32(38)3)47-48-50(41)21-11-12-22-54-29-33-13-7-5-8-14-33)35-18-17-31(2)36(23-35)27-49-28-37-24-43(56-30-34-15-9-6-10-16-34)40(46)26-42(37)57-58(49,52)53/h5-10,13-20,23-24,26,39H,4,11-12,21-22,25,27-30H2,1-3H3
InChIKeyJNZZSPQEWLWYQW-UHFFFAOYSA-N
XLogP8.49
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate (CID 166172856) is ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)c(F)cc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C.
What is the InChIKey of ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
The InChIKey is JNZZSPQEWLWYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN4O7S/c1-4-55-44(51)25-39(38-19-20-41-45(32(38)3)47-48-50(41)21-11-12-22-54-29-33-13-7-5-8-14-33)35-18-17-31(2)36(23-35)27-49-28-37-24-43(56-30-34-15-9-6-10-16-34)40(46)26-42(37)57-58(49,52)53/h5-10,13-20,23-24,26,39H,4,11-12,21-22,25,27-30H2,1-3H3.
What are the key properties of ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate?
ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate has a molecular weight of 806.96 g/mol, XLogP of 8.49, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(7-fluoro-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate is sourced from PubChem (CID 166172856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).