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

C42H45F3N4O8S — CID 166061817

IUPACethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(CN2CC=C(OCc3ccccc3)OS2(=O)=O)cc(C(F)(F)F)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C42H45F3N4O8S/c1-4-55-39(50)25-37(36-16-17-38-41(29(36)2)46-47-49(38)19-8-9-21-54-27-31-12-14-35(53-3)15-13-31)33-22-32(23-34(24-33)42(43,44)45)26-48-20-18-40(57-58(48,51)52)56-28-30-10-6-5-7-11-30/h5-7,10-18,22-24,37H,4,8-9,19-21,25-28H2,1-3H3
InChIKeyRZTGXJVNKVBUQB-UHFFFAOYSA-N
MW822.90 g/mol
LogP7.98
Rot. Bonds18

About ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-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]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166061817) has the molecular formula C42H45F3N4O8S and a molecular weight of 822.90 g/mol. Its IUPAC name is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-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]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
PubChem CID166061817
Molecular FormulaC42H45F3N4O8S
Molecular Weight822.90 g/mol
Exact Mass822.29
IUPAC Nameethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1cc(CN2CC=C(OCc3ccccc3)OS2(=O)=O)cc(C(F)(F)F)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C42H45F3N4O8S/c1-4-55-39(50)25-37(36-16-17-38-41(29(36)2)46-47-49(38)19-8-9-21-54-27-31-12-14-35(53-3)15-13-31)33-22-32(23-34(24-33)42(43,44)45)26-48-20-18-40(57-58(48,51)52)56-28-30-10-6-5-7-11-30/h5-7,10-18,22-24,37H,4,8-9,19-21,25-28H2,1-3H3
InChIKeyRZTGXJVNKVBUQB-UHFFFAOYSA-N
XLogP7.98
TPSA131.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.90
LogP ≤ 57.98
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]-5-(trifluoromethyl)phenyl]-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]-5-(trifluoromethyl)phenyl]-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]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166061817) is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-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]-5-(trifluoromethyl)phenyl]-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]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1cc(CN2CC=C(OCc3ccccc3)OS2(=O)=O)cc(C(F)(F)F)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?
The InChIKey is RZTGXJVNKVBUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N4O8S/c1-4-55-39(50)25-37(36-16-17-38-41(29(36)2)46-47-49(38)19-8-9-21-54-27-31-12-14-35(53-3)15-13-31)33-22-32(23-34(24-33)42(43,44)45)26-48-20-18-40(57-58(48,51)52)56-28-30-10-6-5-7-11-30/h5-7,10-18,22-24,37H,4,8-9,19-21,25-28H2,1-3H3.
What are the key properties of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-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]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 822.90 g/mol, XLogP of 7.98, 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]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).