6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile

C33H39FN2O5S — CID 87438821

IUPAC6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile
SMILESCc1c(C)c2c(c(C)c1OCCCCC(C)(C)C#N)CCC(C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1CF)O2
InChIInChI=1S/C33H39FN2O5S/c1-20-21(2)29-25(22(3)28(20)39-14-8-7-12-32(4,5)18-35)11-13-33(6,41-29)19-40-26-10-9-23(15-24(26)17-34)16-27-30(37)36-31(38)42-27/h9-10,15-16H,7-8,11-14,17,19H2,1-6H3,(H,36,37,38)/b27-16+
InChIKeyWCLZLADREWODCP-JVWAILMASA-N
MW594.75 g/mol
LogP7.67
Rot. Bonds11

About 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile

6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile (PubChem CID 87438821) has the molecular formula C33H39FN2O5S and a molecular weight of 594.75 g/mol. Its IUPAC name is 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile
PubChem CID87438821
Molecular FormulaC33H39FN2O5S
Molecular Weight594.75 g/mol
Exact Mass594.26
IUPAC Name6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile
SMILESCc1c(C)c2c(c(C)c1OCCCCC(C)(C)C#N)CCC(C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1CF)O2
InChIInChI=1S/C33H39FN2O5S/c1-20-21(2)29-25(22(3)28(20)39-14-8-7-12-32(4,5)18-35)11-13-33(6,41-29)19-40-26-10-9-23(15-24(26)17-34)16-27-30(37)36-31(38)42-27/h9-10,15-16H,7-8,11-14,17,19H2,1-6H3,(H,36,37,38)/b27-16+
InChIKeyWCLZLADREWODCP-JVWAILMASA-N
XLogP7.67
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile with MolForge

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Related Compounds

6-[[2-[[2-bromo-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]hexanenitrile
CID 87348287
(5Z)-5-[[3-methyl-4-[(2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11504165
(5Z)-5-[[3-methoxy-4-[[(2R)-2,5,7,8-tetramethyl-6-prop-2-enoxy-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 11845098
5-[[3-bromo-4-[[2,5,7,8-tetramethyl-6-(3-methylbutoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 91448092
5-[[3-methoxy-4-[[2,5,7,8-tetramethyl-6-(3-methylbut-2-enoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72984506
2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid
CID 18658818
4-[[2-[[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
CID 73003154
(5Z)-5-[[4-[(2,5,7,8-tetramethyl-6-undecyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 158455920
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 8-aminooctanoate
CID 57400068
(5Z)-5-[[4-[2-[methyl-[(2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl)methyl]amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10627181
5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 54263268
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
CID 57403587

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile (CID 87438821) is 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile is Cc1c(C)c2c(c(C)c1OCCCCC(C)(C)C#N)CCC(C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1CF)O2.
What is the InChIKey of 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile?
The InChIKey is WCLZLADREWODCP-JVWAILMASA-N. The full InChI is InChI=1S/C33H39FN2O5S/c1-20-21(2)29-25(22(3)28(20)39-14-8-7-12-32(4,5)18-35)11-13-33(6,41-29)19-40-26-10-9-23(15-24(26)17-34)16-27-30(37)36-31(38)42-27/h9-10,15-16H,7-8,11-14,17,19H2,1-6H3,(H,36,37,38)/b27-16+.
What are the key properties of 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile?
6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile has a molecular weight of 594.75 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(fluoromethyl)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 87438821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).