3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one

C23H17N3O3 — CID 2517964

IUPAC3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H17N3O3/c1-14-12-18(15(2)26(14)17-9-4-3-5-10-17)21-24-25-22(29-21)19-13-16-8-6-7-11-20(16)28-23(19)27/h3-13H,1-2H3
InChIKeyIRRLKSXIUAJKJM-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.92
Rot. Bonds3

About 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one

3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 2517964) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one
PubChem CID2517964
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one
SMILESCc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H17N3O3/c1-14-12-18(15(2)26(14)17-9-4-3-5-10-17)21-24-25-22(29-21)19-13-16-8-6-7-11-20(16)28-23(19)27/h3-13H,1-2H3
InChIKeyIRRLKSXIUAJKJM-UHFFFAOYSA-N
XLogP4.92
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 2517964) is 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one is Cc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1.
What is the InChIKey of 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
The InChIKey is IRRLKSXIUAJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-14-12-18(15(2)26(14)17-9-4-3-5-10-17)21-24-25-22(29-21)19-13-16-8-6-7-11-20(16)28-23(19)27/h3-13H,1-2H3.
What are the key properties of 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one?
3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 383.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 2517964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).