ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate

About ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate

ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate (PubChem CID 166172809) has the molecular formula C31H36N4O8S and a molecular weight of 624.72 g/mol. Its IUPAC name is ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Name	ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate
PubChem CID	166172809
Molecular Formula	C31H36N4O8S
Molecular Weight	624.72 g/mol
Exact Mass	624.23
IUPAC Name	ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate
SMILES	CCOC(=O)CC(c1ccc(OC)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCO)c1C
InChI	InChI=1S/C31H36N4O8S/c1-4-42-30(38)17-26(25-9-10-27-31(20(25)2)32-33-35(27)13-5-6-14-36)21-7-11-28(41-3)22(15-21)18-34-19-23-16-24(37)8-12-29(23)43-44(34,39)40/h7-12,15-16,26,36-37H,4-6,13-14,17-19H2,1-3H3
InChIKey	ZAQHXJZFQYUVIS-UHFFFAOYSA-N
XLogP	3.95
TPSA	153.31 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

The IUPAC name of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate (CID 166172809) is ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate.

What is the SMILES notation for ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

The canonical SMILES for ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate is CCOC(=O)CC(c1ccc(OC)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCO)c1C.

What is the InChIKey of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

The InChIKey is ZAQHXJZFQYUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8S/c1-4-42-30(38)17-26(25-9-10-27-31(20(25)2)32-33-35(27)13-5-6-14-36)21-7-11-28(41-3)22(15-21)18-34-19-23-16-24(37)8-12-29(23)43-44(34,39)40/h7-12,15-16,26,36-37H,4-6,13-14,17-19H2,1-3H3.

What are the key properties of ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate?

ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate has a molecular weight of 624.72 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 166172809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).