[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate

C20H21NO4 — CID 8746108

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)C2=Cc3ccccc3OC2)c1C
InChIInChI=1S/C20H21NO4/c1-4-21-13(2)9-17(14(21)3)18(22)12-25-20(23)16-10-15-7-5-6-8-19(15)24-11-16/h5-10H,4,11-12H2,1-3H3
InChIKeyMOJBVDYYHQGLRW-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.33
Rot. Bonds5

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8746108) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8746108
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)C2=Cc3ccccc3OC2)c1C
InChIInChI=1S/C20H21NO4/c1-4-21-13(2)9-17(14(21)3)18(22)12-25-20(23)16-10-15-7-5-6-8-19(15)24-11-16/h5-10H,4,11-12H2,1-3H3
InChIKeyMOJBVDYYHQGLRW-UHFFFAOYSA-N
XLogP3.33
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743568
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747947
[2-(methylcarbamoylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743856
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678848
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 18158022
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
2-[(2-bromophenyl)methoxy]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 82809714
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580187
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741795
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 8012815

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8746108) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate is CCn1c(C)cc(C(=O)COC(=O)C2=Cc3ccccc3OC2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is MOJBVDYYHQGLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-21-13(2)9-17(14(21)3)18(22)12-25-20(23)16-10-15-7-5-6-8-19(15)24-11-16/h5-10H,4,11-12H2,1-3H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8746108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).