[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C21H27NO7 — CID 2659436

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(OC)c(OC)c2OC)c1C
InChIInChI=1S/C21H27NO7/c1-13-11-16(14(2)22(13)9-10-25-3)17(23)12-29-21(24)15-7-8-18(26-4)20(28-6)19(15)27-5/h7-8,11H,9-10,12H2,1-6H3
InChIKeyHTIMFRGPWVGBGN-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.82
Rot. Bonds10

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2659436) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2659436
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(OC)c(OC)c2OC)c1C
InChIInChI=1S/C21H27NO7/c1-13-11-16(14(2)22(13)9-10-25-3)17(23)12-29-21(24)15-7-8-18(26-4)20(28-6)19(15)27-5/h7-8,11H,9-10,12H2,1-6H3
InChIKeyHTIMFRGPWVGBGN-UHFFFAOYSA-N
XLogP2.82
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501116
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 55314894
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 3928712
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706675
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587102

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2659436) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc(OC)c(OC)c2OC)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is HTIMFRGPWVGBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-13-11-16(14(2)22(13)9-10-25-3)17(23)12-29-21(24)15-7-8-18(26-4)20(28-6)19(15)27-5/h7-8,11H,9-10,12H2,1-6H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2659436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).