2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate

C29H33NO8S — CID 19822219

IUPAC2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate
SMILESCOCCOC(=O)COc1c(C)c(C)c2c(c1C)C=CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C29H33NO8S/c1-17-18(2)26-22(19(3)25(17)36-15-24(31)35-13-12-34-5)10-11-29(4,38-26)16-37-21-8-6-20(7-9-21)14-23-27(32)30-28(33)39-23/h6-11,23H,12-16H2,1-5H3,(H,30,32,33)
InChIKeyZJKBTAZOXXTOCX-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.32
Rot. Bonds11

About 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate

2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate (PubChem CID 19822219) has the molecular formula C29H33NO8S and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate
PubChem CID19822219
Molecular FormulaC29H33NO8S
Molecular Weight555.65 g/mol
Exact Mass555.19
IUPAC Name2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate
SMILESCOCCOC(=O)COc1c(C)c(C)c2c(c1C)C=CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C29H33NO8S/c1-17-18(2)26-22(19(3)25(17)36-15-24(31)35-13-12-34-5)10-11-29(4,38-26)16-37-21-8-6-20(7-9-21)14-23-27(32)30-28(33)39-23/h6-11,23H,12-16H2,1-5H3,(H,30,32,33)
InChIKeyZJKBTAZOXXTOCX-UHFFFAOYSA-N
XLogP4.32
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate?
The IUPAC name of 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate (CID 19822219) is 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate.
What is the SMILES notation for 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate?
The canonical SMILES for 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate is COCCOC(=O)COc1c(C)c(C)c2c(c1C)C=CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2.
What is the InChIKey of 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate?
The InChIKey is ZJKBTAZOXXTOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO8S/c1-17-18(2)26-22(19(3)25(17)36-15-24(31)35-13-12-34-5)10-11-29(4,38-26)16-37-21-8-6-20(7-9-21)14-23-27(32)30-28(33)39-23/h6-11,23H,12-16H2,1-5H3,(H,30,32,33).
What are the key properties of 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate?
2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate has a molecular weight of 555.65 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethylchromen-6-yl]oxyacetate is sourced from PubChem (CID 19822219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).