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

C22H29NO5 — CID 55317498

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CCOc2cc(C)ccc2C)c1C
InChIInChI=1S/C22H29NO5/c1-15-6-7-16(2)21(12-15)27-10-8-22(25)28-14-20(24)19-13-17(3)23(18(19)4)9-11-26-5/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeyNDMMBCZKUFIPMG-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.56
Rot. Bonds10

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

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 55317498) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID55317498
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CCOc2cc(C)ccc2C)c1C
InChIInChI=1S/C22H29NO5/c1-15-6-7-16(2)21(12-15)27-10-8-22(25)28-14-20(24)19-13-17(3)23(18(19)4)9-11-26-5/h6-7,12-13H,8-11,14H2,1-5H3
InChIKeyNDMMBCZKUFIPMG-UHFFFAOYSA-N
XLogP3.56
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316914
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856465
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
[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] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312678
[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-(4-phenylphenoxy)acetate
CID 9140490
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
[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] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854430

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (CID 55317498) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is COCCn1c(C)cc(C(=O)COC(=O)CCOc2cc(C)ccc2C)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is NDMMBCZKUFIPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-15-6-7-16(2)21(12-15)27-10-8-22(25)28-14-20(24)19-13-17(3)23(18(19)4)9-11-26-5/h6-7,12-13H,8-11,14H2,1-5H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 387.48 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 55317498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).