[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate

C28H28F3NO5 — CID 155262648

IUPAC[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
SMILESCN1C(C)(C)C1(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1C(F)(F)F
InChIInChI=1S/C28H28F3NO5/c1-26(2)27(3,32(26)4)25(34)37-21-13-12-20(23(21)28(29,30)31)35-18-11-10-17-14-19(16-8-6-5-7-9-16)24(33)36-22(17)15-18/h5-11,14-15,20-21,23H,12-13H2,1-4H3
InChIKeyMWSPSXGJFUPWMK-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.57
Rot. Bonds5

About [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate

[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate (PubChem CID 155262648) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate.

Molecular Properties

Compound Name[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
PubChem CID155262648
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
SMILESCN1C(C)(C)C1(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1C(F)(F)F
InChIInChI=1S/C28H28F3NO5/c1-26(2)27(3,32(26)4)25(34)37-21-13-12-20(23(21)28(29,30)31)35-18-11-10-17-14-19(16-8-6-5-7-9-16)24(33)36-22(17)15-18/h5-11,14-15,20-21,23H,12-13H2,1-4H3
InChIKeyMWSPSXGJFUPWMK-UHFFFAOYSA-N
XLogP5.57
TPSA68.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262563
[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262654
[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262500
7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one
CID 157074824
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
CID 155265545
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146390990
7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one
CID 70690682
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262421
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
(2-oxo-3-phenylchromen-7-yl) morpholine-4-carboxylate
CID 7198394
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 155262418

Frequently Asked Questions

What is the IUPAC name of [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
The IUPAC name of [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate (CID 155262648) is [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate.
What is the SMILES notation for [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
The canonical SMILES for [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate is CN1C(C)(C)C1(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1C(F)(F)F.
What is the InChIKey of [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
The InChIKey is MWSPSXGJFUPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-26(2)27(3,32(26)4)25(34)37-21-13-12-20(23(21)28(29,30)31)35-18-11-10-17-14-19(16-8-6-5-7-9-16)24(33)36-22(17)15-18/h5-11,14-15,20-21,23H,12-13H2,1-4H3.
What are the key properties of [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?
[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate has a molecular weight of 515.53 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate is sourced from PubChem (CID 155262648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).