5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione

C42H35F6NO8S2 — CID 160816561

IUPAC5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione
SMILESCc1cc(C(F)(F)F)c(C)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)CC1=O
InChIInChI=1S/C21H18F3NO4S.C21H17F3O4S/c1-10-8-16(11(2)7-15(10)21(22,23)24)29-12-3-4-13-14(5-6-28-17(13)9-12)18-19(26)25-20(27)30-18;1-11-8-12(21(22,23)24)2-5-17(11)28-13-3-4-14-15(6-7-27-18(14)9-13)20-16(25)10-19(26)29-20/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,25,26,27);2-5,8-9,15,20H,6-7,10H2,1H3/t14-,18?;15-,20?/m11/s1
InChIKeySEZCKUQGKFGGMA-DFGAQSASSA-N
MW859.86 g/mol
LogP10.61
Rot. Bonds6

About 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione

5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione (PubChem CID 160816561) has the molecular formula C42H35F6NO8S2 and a molecular weight of 859.86 g/mol. Its IUPAC name is 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione
PubChem CID160816561
Molecular FormulaC42H35F6NO8S2
Molecular Weight859.86 g/mol
Exact Mass859.17
IUPAC Name5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione
SMILESCc1cc(C(F)(F)F)c(C)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)CC1=O
InChIInChI=1S/C21H18F3NO4S.C21H17F3O4S/c1-10-8-16(11(2)7-15(10)21(22,23)24)29-12-3-4-13-14(5-6-28-17(13)9-12)18-19(26)25-20(27)30-18;1-11-8-12(21(22,23)24)2-5-17(11)28-13-3-4-14-15(6-7-27-18(14)9-13)20-16(25)10-19(26)29-20/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,25,26,27);2-5,8-9,15,20H,6-7,10H2,1H3/t14-,18?;15-,20?/m11/s1
InChIKeySEZCKUQGKFGGMA-DFGAQSASSA-N
XLogP10.61
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.86
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione with MolForge

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Related Compounds

4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile
CID 11545378
5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11718420
4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile
CID 11610295
4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile
CID 11604078
5-[(1R)-5-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 58005292
5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11704611
(5S)-5-[(1R)-6-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
CID 58005332
5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
CID 11596653
N-formyl-2-methoxy-2-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 89154864
4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854739
5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 11596862
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione?
The IUPAC name of 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione (CID 160816561) is 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione.
What is the SMILES notation for 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione?
The canonical SMILES for 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione is Cc1cc(C(F)(F)F)c(C)cc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)CC1=O.
What is the InChIKey of 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione?
The InChIKey is SEZCKUQGKFGGMA-DFGAQSASSA-N. The full InChI is InChI=1S/C21H18F3NO4S.C21H17F3O4S/c1-10-8-16(11(2)7-15(10)21(22,23)24)29-12-3-4-13-14(5-6-28-17(13)9-12)18-19(26)25-20(27)30-18;1-11-8-12(21(22,23)24)2-5-17(11)28-13-3-4-14-15(6-7-27-18(14)9-13)20-16(25)10-19(26)29-20/h3-4,7-9,14,18H,5-6H2,1-2H3,(H,25,26,27);2-5,8-9,15,20H,6-7,10H2,1H3/t14-,18?;15-,20?/m11/s1.
What are the key properties of 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione?
5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione has a molecular weight of 859.86 g/mol, XLogP of 10.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione is sourced from PubChem (CID 160816561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).