tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C36H46N2O10S — CID 19822177

IUPACtert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C36H46N2O10S/c1-20-21(2)31-29(22(3)30(20)44-18-28(40)47-35(7,8)9)25(37-43)16-36(10,48-31)19-45-24-13-11-23(12-14-24)15-26-32(41)38(33(42)49-26)17-27(39)46-34(4,5)6/h11-14,26,43H,15-19H2,1-10H3/b37-25+
InChIKeyZIRQELNCFMQLIN-AUGOTPMTSA-N
MW698.84 g/mol
LogP6.08
Rot. Bonds10

About tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 19822177) has the molecular formula C36H46N2O10S and a molecular weight of 698.84 g/mol. Its IUPAC name is tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID19822177
Molecular FormulaC36H46N2O10S
Molecular Weight698.84 g/mol
Exact Mass698.29
IUPAC Nametert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C36H46N2O10S/c1-20-21(2)31-29(22(3)30(20)44-18-28(40)47-35(7,8)9)25(37-43)16-36(10,48-31)19-45-24-13-11-23(12-14-24)15-26-32(41)38(33(42)49-26)17-27(39)46-34(4,5)6/h11-14,26,43H,15-19H2,1-10H3/b37-25+
InChIKeyZIRQELNCFMQLIN-AUGOTPMTSA-N
XLogP6.08
TPSA150.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 19822177) is tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is Cc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2.
What is the InChIKey of tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ZIRQELNCFMQLIN-AUGOTPMTSA-N. The full InChI is InChI=1S/C36H46N2O10S/c1-20-21(2)31-29(22(3)30(20)44-18-28(40)47-35(7,8)9)25(37-43)16-36(10,48-31)19-45-24-13-11-23(12-14-24)15-26-32(41)38(33(42)49-26)17-27(39)46-34(4,5)6/h11-14,26,43H,15-19H2,1-10H3/b37-25+.
What are the key properties of tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 698.84 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19822177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).