3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile

C24H18ClN3O3 — CID 147059563

IUPAC3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
SMILESCOc1ccc(C)c(Cc2ncc(-c3cc(C#N)cc(-n4c(Cl)cccc4=O)c3)o2)c1
InChIInChI=1S/C24H18ClN3O3/c1-15-6-7-20(30-2)11-17(15)12-23-27-14-21(31-23)18-8-16(13-26)9-19(10-18)28-22(25)4-3-5-24(28)29/h3-11,14H,12H2,1-2H3
InChIKeyBCXHIRNQMPSDGU-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.93
Rot. Bonds5

About 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile

3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile (PubChem CID 147059563) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
PubChem CID147059563
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
SMILESCOc1ccc(C)c(Cc2ncc(-c3cc(C#N)cc(-n4c(Cl)cccc4=O)c3)o2)c1
InChIInChI=1S/C24H18ClN3O3/c1-15-6-7-20(30-2)11-17(15)12-23-27-14-21(31-23)18-8-16(13-26)9-19(10-18)28-22(25)4-3-5-24(28)29/h3-11,14H,12H2,1-2H3
InChIKeyBCXHIRNQMPSDGU-UHFFFAOYSA-N
XLogP4.93
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
The IUPAC name of 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile (CID 147059563) is 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
The canonical SMILES for 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile is COc1ccc(C)c(Cc2ncc(-c3cc(C#N)cc(-n4c(Cl)cccc4=O)c3)o2)c1.
What is the InChIKey of 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
The InChIKey is BCXHIRNQMPSDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c1-15-6-7-20(30-2)11-17(15)12-23-27-14-21(31-23)18-8-16(13-26)9-19(10-18)28-22(25)4-3-5-24(28)29/h3-11,14H,12H2,1-2H3.
What are the key properties of 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile?
3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 431.88 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-oxo-1-pyridinyl)-5-[2-[(5-methoxy-2-methylphenyl)methyl]-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 147059563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).