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

C20H22ClNO6 — CID 7582530

IUPAC[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cc(Cl)ccc2OC)c1C
InChIInChI=1S/C20H22ClNO6/c1-12-9-15(13(2)22(12)8-7-19(24)27-4)17(23)11-28-20(25)16-10-14(21)5-6-18(16)26-3/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyVSGZGNNOQRYSMJ-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.37
Rot. Bonds8

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

[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 7582530) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID7582530
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cc(Cl)ccc2OC)c1C
InChIInChI=1S/C20H22ClNO6/c1-12-9-15(13(2)22(12)8-7-19(24)27-4)17(23)11-28-20(25)16-10-14(21)5-6-18(16)26-3/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyVSGZGNNOQRYSMJ-UHFFFAOYSA-N
XLogP3.37
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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] 2,3-dimethoxybenzoate
CID 7726178
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2659998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605
[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-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500103
[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
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759875

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 7582530) is [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate is COC(=O)CCn1c(C)cc(C(=O)COC(=O)c2cc(Cl)ccc2OC)c1C.
What is the InChIKey of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is VSGZGNNOQRYSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-12-9-15(13(2)22(12)8-7-19(24)27-4)17(23)11-28-20(25)16-10-14(21)5-6-18(16)26-3/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 407.85 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7582530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).