[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

C22H21NO6 — CID 42967196

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)c1C
InChIInChI=1S/C22H21NO6/c1-4-9-23-14(2)10-18(15(23)3)19(24)12-28-22(26)13-27-17-7-5-16-6-8-21(25)29-20(16)11-17/h4-8,10-11H,1,9,12-13H2,2-3H3
InChIKeyXEHUEFJILSAYFR-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.20
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 42967196) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID42967196
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)c1C
InChIInChI=1S/C22H21NO6/c1-4-9-23-14(2)10-18(15(23)3)19(24)12-28-22(26)13-27-17-7-5-16-6-8-21(25)29-20(16)11-17/h4-8,10-11H,1,9,12-13H2,2-3H3
InChIKeyXEHUEFJILSAYFR-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7290758
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304913
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2536002
7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 8536228
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55304630
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7996007
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907799
(6-methoxynaphthalen-2-yl)methyl 2-(2-oxochromen-7-yl)oxyacetate
CID 55554307
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate (CID 42967196) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is C=CCn1c(C)cc(C(=O)COC(=O)COc2ccc3ccc(=O)oc3c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is XEHUEFJILSAYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-4-9-23-14(2)10-18(15(23)3)19(24)12-28-22(26)13-27-17-7-5-16-6-8-21(25)29-20(16)11-17/h4-8,10-11H,1,9,12-13H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 395.41 g/mol, XLogP of 3.20, 8 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-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 42967196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).