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

About ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-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-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 166061789) has the molecular formula C42H48N4O8S and a molecular weight of 768.93 g/mol. Its IUPAC name is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

Compound Name	ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
PubChem CID	166061789
Molecular Formula	C42H48N4O8S
Molecular Weight	768.93 g/mol
Exact Mass	768.32
IUPAC Name	ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
SMILES	CCOC(=O)CC(c1cc(C)cc(CN2CC=C(OCc3ccccc3)OS2(=O)=O)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChI	InChI=1S/C42H48N4O8S/c1-5-52-40(47)26-38(35-24-30(2)23-34(25-35)27-45-21-19-41(54-55(45,48)49)53-29-32-11-7-6-8-12-32)37-17-18-39-42(31(37)3)43-44-46(39)20-9-10-22-51-28-33-13-15-36(50-4)16-14-33/h6-8,11-19,23-25,38H,5,9-10,20-22,26-29H2,1-4H3
InChIKey	QYJMIRWJSIHTRH-UHFFFAOYSA-N
XLogP	7.27
TPSA	131.31 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	18
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
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-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-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-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate (CID 166061789) is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-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-methylphenyl]-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-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is CCOC(=O)CC(c1cc(C)cc(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]-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate?

The InChIKey is QYJMIRWJSIHTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O8S/c1-5-52-40(47)26-38(35-24-30(2)23-34(25-35)27-45-21-19-41(54-55(45,48)49)53-29-32-11-7-6-8-12-32)37-17-18-39-42(31(37)3)43-44-46(39)20-9-10-22-51-28-33-13-15-36(50-4)16-14-33/h6-8,11-19,23-25,38H,5,9-10,20-22,26-29H2,1-4H3.

What are the key properties of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-methylphenyl]-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-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 768.93 g/mol, XLogP of 7.27, 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-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 166061789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).