4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole

C17H15N3O — CID 102035743

IUPAC4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc3ccc4cccnc4c3n2)=N1
InChIInChI=1S/C17H15N3O/c1-17(2)10-21-16(20-17)13-8-7-12-6-5-11-4-3-9-18-14(11)15(12)19-13/h3-9H,10H2,1-2H3
InChIKeyHLTAMVODSLPKSD-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.34
Rot. Bonds1

About 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole

4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole (PubChem CID 102035743) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole
PubChem CID102035743
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc3ccc4cccnc4c3n2)=N1
InChIInChI=1S/C17H15N3O/c1-17(2)10-21-16(20-17)13-8-7-12-6-5-11-4-3-9-18-14(11)15(12)19-13/h3-9H,10H2,1-2H3
InChIKeyHLTAMVODSLPKSD-UHFFFAOYSA-N
XLogP3.34
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole (CID 102035743) is 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole is CC1(C)COC(c2ccc3ccc4cccnc4c3n2)=N1.
What is the InChIKey of 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole?
The InChIKey is HLTAMVODSLPKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-17(2)10-21-16(20-17)13-8-7-12-6-5-11-4-3-9-18-14(11)15(12)19-13/h3-9H,10H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole?
4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole has a molecular weight of 277.33 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole is sourced from PubChem (CID 102035743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).