[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate

C21H27NO6 — CID 2649919

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OC)cc2OC)c1C
InChIInChI=1S/C21H27NO6/c1-7-8-22-13(2)9-15(14(22)3)17(23)12-28-21(24)16-10-19(26-5)20(27-6)11-18(16)25-4/h9-11H,7-8,12H2,1-6H3
InChIKeyYLCPJPIDCLCXRW-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.58
Rot. Bonds9

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 2649919) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID2649919
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OC)cc2OC)c1C
InChIInChI=1S/C21H27NO6/c1-7-8-22-13(2)9-15(14(22)3)17(23)12-28-21(24)16-10-19(26-5)20(27-6)11-18(16)25-4/h9-11H,7-8,12H2,1-6H3
InChIKeyYLCPJPIDCLCXRW-UHFFFAOYSA-N
XLogP3.58
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2650141
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467997
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909308
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067158
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 2699804
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 8012815
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857248
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587102
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275044
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582530
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 2649919) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate is CCCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OC)cc2OC)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is YLCPJPIDCLCXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-7-8-22-13(2)9-15(14(22)3)17(23)12-28-21(24)16-10-19(26-5)20(27-6)11-18(16)25-4/h9-11H,7-8,12H2,1-6H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.58, 9 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-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 2649919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).