ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate

C30H39BrN4O6S — CID 166061522

IUPACethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c([C@@H](C)N2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCCBr)c1C
InChIInChI=1S/C30H39BrN4O6S/c1-5-40-29(37)19-26(24-12-13-27-30(21(24)3)32-33-34(27)16-9-7-6-8-15-31)23-11-10-20(2)25(18-23)22(4)35-17-14-28(36)41-42(35,38)39/h10-14,18,22,26,36H,5-9,15-17,19H2,1-4H3/t22-,26?/m1/s1
InChIKeyIRLQLQCGTKIFEG-FPSALIRRSA-N
MW663.63 g/mol
LogP6.13
Rot. Bonds13

About ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate

ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate (PubChem CID 166061522) has the molecular formula C30H39BrN4O6S and a molecular weight of 663.63 g/mol. Its IUPAC name is ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate
PubChem CID166061522
Molecular FormulaC30H39BrN4O6S
Molecular Weight663.63 g/mol
Exact Mass662.18
IUPAC Nameethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c([C@@H](C)N2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCCBr)c1C
InChIInChI=1S/C30H39BrN4O6S/c1-5-40-29(37)19-26(24-12-13-27-30(21(24)3)32-33-34(27)16-9-7-6-8-15-31)23-11-10-20(2)25(18-23)22(4)35-17-14-28(36)41-42(35,38)39/h10-14,18,22,26,36H,5-9,15-17,19H2,1-4H3/t22-,26?/m1/s1
InChIKeyIRLQLQCGTKIFEG-FPSALIRRSA-N
XLogP6.13
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate (CID 166061522) is ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c([C@@H](C)N2CC=C(O)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCCCBr)c1C.
What is the InChIKey of ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate?
The InChIKey is IRLQLQCGTKIFEG-FPSALIRRSA-N. The full InChI is InChI=1S/C30H39BrN4O6S/c1-5-40-29(37)19-26(24-12-13-27-30(21(24)3)32-33-34(27)16-9-7-6-8-15-31)23-11-10-20(2)25(18-23)22(4)35-17-14-28(36)41-42(35,38)39/h10-14,18,22,26,36H,5-9,15-17,19H2,1-4H3/t22-,26?/m1/s1.
What are the key properties of ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate?
ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate has a molecular weight of 663.63 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(6-bromohexyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166061522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).