[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C22H20F3NO6 — CID 2536002

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3cc(C)n(CC(F)(F)F)c3C)ccc12
InChIInChI=1S/C22H20F3NO6/c1-12-6-20(28)32-19-8-15(4-5-16(12)19)30-10-21(29)31-9-18(27)17-7-13(2)26(14(17)3)11-22(23,24)25/h4-8H,9-11H2,1-3H3
InChIKeyFFMUDLZRGYEIPB-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.89
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2536002) has the molecular formula C22H20F3NO6 and a molecular weight of 451.40 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID2536002
Molecular FormulaC22H20F3NO6
Molecular Weight451.40 g/mol
Exact Mass451.12
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3cc(C)n(CC(F)(F)F)c3C)ccc12
InChIInChI=1S/C22H20F3NO6/c1-12-6-20(28)32-19-8-15(4-5-16(12)19)30-10-21(29)31-9-18(27)17-7-13(2)26(14(17)3)11-22(23,24)25/h4-8H,9-11H2,1-3H3
InChIKeyFFMUDLZRGYEIPB-UHFFFAOYSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 3132124
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844105
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42967196
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2410503
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844090
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844259
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2536002) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3cc(C)n(CC(F)(F)F)c3C)ccc12.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is FFMUDLZRGYEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO6/c1-12-6-20(28)32-19-8-15(4-5-16(12)19)30-10-21(29)31-9-18(27)17-7-13(2)26(14(17)3)11-22(23,24)25/h4-8H,9-11H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 451.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2536002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).