methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate

C20H20N2O5 — CID 4826639

IUPACmethyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1
InChIInChI=1S/C20H20N2O5/c1-12-9-17(14(3)22(12)19-10-13(2)27-21-19)18(23)11-26-16-7-5-15(6-8-16)20(24)25-4/h5-10H,11H2,1-4H3
InChIKeyNWHODMYPRLPKGO-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.44
Rot. Bonds6

About methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate

methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate (PubChem CID 4826639) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate
PubChem CID4826639
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1
InChIInChI=1S/C20H20N2O5/c1-12-9-17(14(3)22(12)19-10-13(2)27-21-19)18(23)11-26-16-7-5-15(6-8-16)20(24)25-4/h5-10H,11H2,1-4H3
InChIKeyNWHODMYPRLPKGO-UHFFFAOYSA-N
XLogP3.44
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate (CID 4826639) is methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cc1.
What is the InChIKey of methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate?
The InChIKey is NWHODMYPRLPKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-9-17(14(3)22(12)19-10-13(2)27-21-19)18(23)11-26-16-7-5-15(6-8-16)20(24)25-4/h5-10H,11H2,1-4H3.
What are the key properties of methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate?
methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate has a molecular weight of 368.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4826639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).