ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate

C41H45FN4O8S — CID 166061864

IUPACethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CN2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C41H45FN4O8S/c1-4-52-39(47)25-36(32-14-18-37(42)33(24-32)26-45-22-20-40(54-55(45,48)49)53-28-30-10-6-5-7-11-30)35-17-19-38-41(29(35)2)43-44-46(38)21-8-9-23-51-27-31-12-15-34(50-3)16-13-31/h5-7,10-20,24,36H,4,8-9,21-23,25-28H2,1-3H3
InChIKeyZXAJPYUHLRWTHZ-UHFFFAOYSA-N
MW772.90 g/mol
LogP7.10
Rot. Bonds18

About ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate

ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166061864) has the molecular formula C41H45FN4O8S and a molecular weight of 772.90 g/mol. Its IUPAC name is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
PubChem CID166061864
Molecular FormulaC41H45FN4O8S
Molecular Weight772.90 g/mol
Exact Mass772.29
IUPAC Nameethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CN2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C41H45FN4O8S/c1-4-52-39(47)25-36(32-14-18-37(42)33(24-32)26-45-22-20-40(54-55(45,48)49)53-28-30-10-6-5-7-11-30)35-17-19-38-41(29(35)2)43-44-46(38)21-8-9-23-51-27-31-12-15-34(50-3)16-13-31/h5-7,10-20,24,36H,4,8-9,21-23,25-28H2,1-3H3
InChIKeyZXAJPYUHLRWTHZ-UHFFFAOYSA-N
XLogP7.10
TPSA131.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166061864) is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(F)c(CN2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
The InChIKey is ZXAJPYUHLRWTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN4O8S/c1-4-52-39(47)25-36(32-14-18-37(42)33(24-32)26-45-22-20-40(54-55(45,48)49)53-28-30-10-6-5-7-11-30)35-17-19-38-41(29(35)2)43-44-46(38)21-8-9-23-51-27-31-12-15-34(50-3)16-13-31/h5-7,10-20,24,36H,4,8-9,21-23,25-28H2,1-3H3.
What are the key properties of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 772.90 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-fluorophenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).