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

C18H19NO4 — CID 2628887

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1C1CC1
InChIInChI=1S/C18H19NO4/c1-11-8-16(12(2)19(11)14-6-7-14)17(21)10-23-18(22)13-4-3-5-15(20)9-13/h3-5,8-9,14,20H,6-7,10H2,1-2H3
InChIKeyQJMIMYYPVDGUGE-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.19
Rot. Bonds5

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

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 2628887) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
PubChem CID2628887
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1C1CC1
InChIInChI=1S/C18H19NO4/c1-11-8-16(12(2)19(11)14-6-7-14)17(21)10-23-18(22)13-4-3-5-15(20)9-13/h3-5,8-9,14,20H,6-7,10H2,1-2H3
InChIKeyQJMIMYYPVDGUGE-UHFFFAOYSA-N
XLogP3.19
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2524412
[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-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3894146
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 4336826
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 5161265
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704908
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912239

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate (CID 2628887) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2cccc(O)c2)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is QJMIMYYPVDGUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-8-16(12(2)19(11)14-6-7-14)17(21)10-23-18(22)13-4-3-5-15(20)9-13/h3-5,8-9,14,20H,6-7,10H2,1-2H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 313.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 2628887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).