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

C21H25NO7 — CID 7587102

IUPAC[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C21H25NO7/c1-13-10-16(14(2)22(13)9-8-20(24)28-5)18(23)12-29-21(25)17-11-15(26-3)6-7-19(17)27-4/h6-7,10-11H,8-9,12H2,1-5H3
InChIKeyNZBJGDLNUUKPSJ-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.72
Rot. Bonds9

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

[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate (PubChem CID 7587102) 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] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
PubChem CID7587102
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] 2,5-dimethoxybenzoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C21H25NO7/c1-13-10-16(14(2)22(13)9-8-20(24)28-5)18(23)12-29-21(25)17-11-15(26-3)6-7-19(17)27-4/h6-7,10-11H,8-9,12H2,1-5H3
InChIKeyNZBJGDLNUUKPSJ-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] 5-chloro-2-methoxybenzoate
CID 7582530
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467997
methyl 3-[3-[2-(4-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7818819
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2513120
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate?
The IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate (CID 7587102) is [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate?
The canonical SMILES for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate is COC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)ccc2OC)c1C.
What is the InChIKey of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate?
The InChIKey is NZBJGDLNUUKPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-13-10-16(14(2)22(13)9-8-20(24)28-5)18(23)12-29-21(25)17-11-15(26-3)6-7-19(17)27-4/h6-7,10-11H,8-9,12H2,1-5H3.
What are the key properties of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate?
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-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] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7587102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).