[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C21H22N2O4 — CID 7550045

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H22N2O4/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(24)12-26-21(25)20-14(2)22-27-16(20)4/h5-10H,11-12H2,1-4H3
InChIKeyMDIIKQOLONPVKP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.80
Rot. Bonds6

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7550045) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7550045
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H22N2O4/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(24)12-26-21(25)20-14(2)22-27-16(20)4/h5-10H,11-12H2,1-4H3
InChIKeyMDIIKQOLONPVKP-UHFFFAOYSA-N
XLogP3.80
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
CID 9454677
[2-[1-[(2-Chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539668
[2-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2998213
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 5161265
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2124287
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2411576
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 16339190
[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 24386480
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509340
2-(1-Allyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl 2-hydroxybenzoate
CID 2629660
[(1S)-1-pyridin-3-ylethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 95626112
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 4780380

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7550045) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is MDIIKQOLONPVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(24)12-26-21(25)20-14(2)22-27-16(20)4/h5-10H,11-12H2,1-4H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7550045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).