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

C18H21NO5 — CID 2524412

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2cccc(O)c2)c1C
InChIInChI=1S/C18H21NO5/c1-12-9-16(13(2)19(12)7-8-23-3)17(21)11-24-18(22)14-5-4-6-15(20)10-14/h4-6,9-10,20H,7-8,11H2,1-3H3
InChIKeyANSCVCSEPLMAEP-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.50
Rot. Bonds7

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

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 2524412) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID2524412
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2cccc(O)c2)c1C
InChIInChI=1S/C18H21NO5/c1-12-9-16(13(2)19(12)7-8-23-3)17(21)11-24-18(22)14-5-4-6-15(20)10-14/h4-6,9-10,20H,7-8,11H2,1-3H3
InChIKeyANSCVCSEPLMAEP-UHFFFAOYSA-N
XLogP2.50
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 2401486
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2534686
4-Hydroxybenzoic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2535434
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555172
[2-[2,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2625080
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628887
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3371382
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3894146
[2-[1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 4334191
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 4336826

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate (CID 2524412) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate is COCCn1c(C)cc(C(=O)COC(=O)c2cccc(O)c2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is ANSCVCSEPLMAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-9-16(13(2)19(12)7-8-23-3)17(21)11-24-18(22)14-5-4-6-15(20)10-14/h4-6,9-10,20H,7-8,11H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 331.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 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-hydroxybenzoate is sourced from PubChem (CID 2524412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).