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

C23H31NO7 — CID 55314894

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C
InChIInChI=1S/C23H31NO7/c1-15-11-18(16(2)24(15)9-10-27-3)19(25)14-31-22(26)8-7-17-12-20(28-4)23(30-6)21(13-17)29-5/h11-13H,7-10,14H2,1-6H3
InChIKeyDGLDSMGIHMZGRY-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.14
Rot. Bonds12

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

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 55314894) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID55314894
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C
InChIInChI=1S/C23H31NO7/c1-15-11-18(16(2)24(15)9-10-27-3)19(25)14-31-22(26)8-7-17-12-20(28-4)23(30-6)21(13-17)29-5/h11-13H,7-10,14H2,1-6H3
InChIKeyDGLDSMGIHMZGRY-UHFFFAOYSA-N
XLogP3.14
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55317498
[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42015082
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312678
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322981
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659142
[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] 2-phenylsulfanylacetate
CID 55326147
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587391
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 55314894) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COCCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is DGLDSMGIHMZGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7/c1-15-11-18(16(2)24(15)9-10-27-3)19(25)14-31-22(26)8-7-17-12-20(28-4)23(30-6)21(13-17)29-5/h11-13H,7-10,14H2,1-6H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 433.50 g/mol, XLogP of 3.14, 12 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] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 55314894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).