methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate

C23H25N3O6 — CID 46660137

IUPACmethyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1C
InChIInChI=1S/C23H25N3O6/c1-12-6-8-16(9-7-12)22-25-17(32-26-22)10-11-18(27)31-15(4)21(28)20-13(2)19(14(3)24-20)23(29)30-5/h6-9,15,24H,10-11H2,1-5H3
InChIKeyYCUGVUGKBPNNMZ-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.52
Rot. Bonds8

About methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46660137) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID46660137
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Namemethyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1C
InChIInChI=1S/C23H25N3O6/c1-12-6-8-16(9-7-12)22-25-17(32-26-22)10-11-18(27)31-15(4)21(28)20-13(2)19(14(3)24-20)23(29)30-5/h6-9,15,24H,10-11H2,1-5H3
InChIKeyYCUGVUGKBPNNMZ-UHFFFAOYSA-N
XLogP3.52
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42491221
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660120
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665970
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660411
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627455
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485086
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7354797
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9363970

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate (CID 46660137) is methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CCc2nc(-c3ccc(C)cc3)no2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YCUGVUGKBPNNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-12-6-8-16(9-7-12)22-25-17(32-26-22)10-11-18(27)31-15(4)21(28)20-13(2)19(14(3)24-20)23(29)30-5/h6-9,15,24H,10-11H2,1-5H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46660137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).