[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate

C21H25NO7 — CID 7726178

IUPAC[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cccc(OC)c2OC)c1C
InChIInChI=1S/C21H25NO7/c1-13-11-16(14(2)22(13)10-9-19(24)27-4)17(23)12-29-21(25)15-7-6-8-18(26-3)20(15)28-5/h6-8,11H,9-10,12H2,1-5H3
InChIKeyXYJDLVXTEPGBOH-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.72
Rot. Bonds9

About [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate

[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 7726178) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID7726178
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cccc(OC)c2OC)c1C
InChIInChI=1S/C21H25NO7/c1-13-11-16(14(2)22(13)10-9-19(24)27-4)17(23)12-29-21(25)15-7-6-8-18(26-3)20(15)28-5/h6-8,11H,9-10,12H2,1-5H3
InChIKeyXYJDLVXTEPGBOH-UHFFFAOYSA-N
XLogP2.72
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587102
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582530
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744
methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
methyl 3-[3-[2-(2-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7560515
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18076092
methyl 3-[2,5-dimethyl-3-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]pyrrol-1-yl]propanoate
CID 7850377
methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
CID 7782959
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 7726178) is [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate is COC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cccc(OC)c2OC)c1C.
What is the InChIKey of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is XYJDLVXTEPGBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-13-11-16(14(2)22(13)10-9-19(24)27-4)17(23)12-29-21(25)15-7-6-8-18(26-3)20(15)28-5/h6-8,11H,9-10,12H2,1-5H3.
What are the key properties of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 403.43 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 7726178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).