3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate

C22H19N3O3 — CID 8005121

IUPAC3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCCCc2nc(-c3ccccc3)no2)c2ccccc2n1
InChIInChI=1S/C22H19N3O3/c1-15-14-18(17-10-5-6-11-19(17)23-15)22(26)27-13-7-12-20-24-21(25-28-20)16-8-3-2-4-9-16/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyWUVVRWUJEOYLQX-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.38
Rot. Bonds6

About 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate

3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate (PubChem CID 8005121) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate
PubChem CID8005121
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCCCc2nc(-c3ccccc3)no2)c2ccccc2n1
InChIInChI=1S/C22H19N3O3/c1-15-14-18(17-10-5-6-11-19(17)23-15)22(26)27-13-7-12-20-24-21(25-28-20)16-8-3-2-4-9-16/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyWUVVRWUJEOYLQX-UHFFFAOYSA-N
XLogP4.38
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate?
The IUPAC name of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate (CID 8005121) is 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate.
What is the SMILES notation for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate?
The canonical SMILES for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCCCc2nc(-c3ccccc3)no2)c2ccccc2n1.
What is the InChIKey of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate?
The InChIKey is WUVVRWUJEOYLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-15-14-18(17-10-5-6-11-19(17)23-15)22(26)27-13-7-12-20-24-21(25-28-20)16-8-3-2-4-9-16/h2-6,8-11,14H,7,12-13H2,1H3.
What are the key properties of 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate?
3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 8005121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).