[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate

C27H25F3O5 — CID 155262418

IUPAC[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4CC)c(=O)oc3c2)C1(C)C(F)(F)F
InChIInChI=1S/C27H25F3O5/c1-4-16-8-6-7-9-19(16)20-14-17-10-11-18(15-21(17)34-25(20)32)33-22-12-13-23(35-24(31)5-2)26(22,3)27(28,29)30/h5-11,14-15,22-23H,2,4,12-13H2,1,3H3
InChIKeyWQPUVIRIYDCAHA-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.23
Rot. Bonds6

About [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate (PubChem CID 155262418) has the molecular formula C27H25F3O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
PubChem CID155262418
Molecular FormulaC27H25F3O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Name[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4CC)c(=O)oc3c2)C1(C)C(F)(F)F
InChIInChI=1S/C27H25F3O5/c1-4-16-8-6-7-9-19(16)20-14-17-10-11-18(15-21(17)34-25(20)32)33-22-12-13-23(35-24(31)5-2)26(22,3)27(28,29)30/h5-11,14-15,22-23H,2,4,12-13H2,1,3H3
InChIKeyWQPUVIRIYDCAHA-UHFFFAOYSA-N
XLogP6.23
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.23
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

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262438
[2-methyl-3-(2-oxo-3-phenylchromen-7-yl)oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262500
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262563
[2,2-dimethyl-3-[(2-phenyl-1-benzofuran-6-yl)oxy]cyclopentyl] prop-2-enoate
CID 146390583
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
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-methylprop-2-enoate
CID 146390990
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
CID 155265545
[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
CID 170412492
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 155266337
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 146412119

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
The IUPAC name of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate (CID 155262418) is [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate.
What is the SMILES notation for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
The canonical SMILES for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate is C=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4CC)c(=O)oc3c2)C1(C)C(F)(F)F.
What is the InChIKey of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
The InChIKey is WQPUVIRIYDCAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O5/c1-4-16-8-6-7-9-19(16)20-14-17-10-11-18(15-21(17)34-25(20)32)33-22-12-13-23(35-24(31)5-2)26(22,3)27(28,29)30/h5-11,14-15,22-23H,2,4,12-13H2,1,3H3.
What are the key properties of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate has a molecular weight of 486.49 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate is sourced from PubChem (CID 155262418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).