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

C21H21ClN2O4 — CID 2539668

IUPAC[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C
InChIInChI=1S/C21H21ClN2O4/c1-12-9-17(14(3)24(12)10-16-7-5-6-8-18(16)22)19(25)11-27-21(26)20-13(2)23-28-15(20)4/h5-9H,10-11H2,1-4H3
InChIKeyDASKOJOFVZLSDU-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.45
Rot. Bonds6

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

[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2539668) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2539668
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C
InChIInChI=1S/C21H21ClN2O4/c1-12-9-17(14(3)24(12)10-16-7-5-6-8-18(16)22)19(25)11-27-21(26)20-13(2)23-28-15(20)4/h5-9H,10-11H2,1-4H3
InChIKeyDASKOJOFVZLSDU-UHFFFAOYSA-N
XLogP4.45
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2103876
[2-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2998213
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2124287
[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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 3562376
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8851735
[2-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 4788313
Dimethyl 4-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1,2-oxazole-3,5-dicarboxylate
CID 16289222
[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550045
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 4780380
[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2099051
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2099052

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2539668) is [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[1-[(2-chlorophenyl)methyl]-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(Cc2ccccc2Cl)c1C.
What is the InChIKey of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is DASKOJOFVZLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12-9-17(14(3)24(12)10-16-7-5-6-8-18(16)22)19(25)11-27-21(26)20-13(2)23-28-15(20)4/h5-9H,10-11H2,1-4H3.
What are the key properties of [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2539668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).