[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

C26H23F3O5 — CID 155262500

IUPAC[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1(C)C(F)(F)F
InChIInChI=1S/C26H23F3O5/c1-15(2)23(30)34-22-12-11-21(25(22,3)26(27,28)29)32-18-10-9-17-13-19(16-7-5-4-6-8-16)24(31)33-20(17)14-18/h4-10,13-14,21-22H,1,11-12H2,2-3H3
InChIKeyJDKSYYCDAGXAIN-UHFFFAOYSA-N
MW472.46 g/mol
LogP6.06
Rot. Bonds5

About [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 155262500) has the molecular formula C26H23F3O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
PubChem CID155262500
Molecular FormulaC26H23F3O5
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1(C)C(F)(F)F
InChIInChI=1S/C26H23F3O5/c1-15(2)23(30)34-22-12-11-21(25(22,3)26(27,28)29)32-18-10-9-17-13-19(16-7-5-4-6-8-16)24(31)33-20(17)14-18/h4-10,13-14,21-22H,1,11-12H2,2-3H3
InChIKeyJDKSYYCDAGXAIN-UHFFFAOYSA-N
XLogP6.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(3-hydroxy-2,2-dimethylcyclopentyl)oxy-3-phenylchromen-2-one
CID 157074824
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 155262418
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262438
[3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262648
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146390990
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262421
[2,2-dimethyl-3-[(2-phenyl-1-benzofuran-6-yl)oxy]cyclopentyl] prop-2-enoate
CID 146390583
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 155266337
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146391077

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (CID 155262500) is [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)c(=O)oc3c2)C1(C)C(F)(F)F.
What is the InChIKey of [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is JDKSYYCDAGXAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O5/c1-15(2)23(30)34-22-12-11-21(25(22,3)26(27,28)29)32-18-10-9-17-13-19(16-7-5-4-6-8-16)24(31)33-20(17)14-18/h4-10,13-14,21-22H,1,11-12H2,2-3H3.
What are the key properties of [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?
[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 472.46 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155262500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).