methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C24H21N3O5 — CID 90154560

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3ccc(C(=O)OC)c(-n4c(C)ccc4C)c3)o2)c1
InChIInChI=1S/C24H21N3O5/c1-14-8-9-15(2)27(14)20-13-17(10-11-19(20)24(29)31-4)22-26-25-21(32-22)16-6-5-7-18(12-16)23(28)30-3/h5-13H,1-4H3
InChIKeyCATPWFLEUPMYNG-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.38
Rot. Bonds5

About methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 90154560) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID90154560
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc(-c3ccc(C(=O)OC)c(-n4c(C)ccc4C)c3)o2)c1
InChIInChI=1S/C24H21N3O5/c1-14-8-9-15(2)27(14)20-13-17(10-11-19(20)24(29)31-4)22-26-25-21(32-22)16-6-5-7-18(12-16)23(28)30-3/h5-13H,1-4H3
InChIKeyCATPWFLEUPMYNG-UHFFFAOYSA-N
XLogP4.38
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 90154560) is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1cccc(-c2nnc(-c3ccc(C(=O)OC)c(-n4c(C)ccc4C)c3)o2)c1.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is CATPWFLEUPMYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-8-9-15(2)27(14)20-13-17(10-11-19(20)24(29)31-4)22-26-25-21(32-22)16-6-5-7-18(12-16)23(28)30-3/h5-13H,1-4H3.
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 431.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[5-(3-methoxycarbonylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 90154560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).