1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one

C25H24N2O2 — CID 122390213

IUPAC1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one
SMILESCc1ccc(-c2cnc3nc(C(=O)CCCCCc4ccccc4)oc3c2)cc1
InChIInChI=1S/C25H24N2O2/c1-18-12-14-20(15-13-18)21-16-23-24(26-17-21)27-25(29-23)22(28)11-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,12-17H,3,6-7,10-11H2,1H3
InChIKeyXDHONXIOZAUYDB-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.18
Rot. Bonds8

About 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one

1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one (PubChem CID 122390213) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one.

Molecular Properties

Compound Name1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one
PubChem CID122390213
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one
SMILESCc1ccc(-c2cnc3nc(C(=O)CCCCCc4ccccc4)oc3c2)cc1
InChIInChI=1S/C25H24N2O2/c1-18-12-14-20(15-13-18)21-16-23-24(26-17-21)27-25(29-23)22(28)11-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,12-17H,3,6-7,10-11H2,1H3
InChIKeyXDHONXIOZAUYDB-UHFFFAOYSA-N
XLogP6.18
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one?
The IUPAC name of 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one (CID 122390213) is 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one.
What is the SMILES notation for 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one?
The canonical SMILES for 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one is Cc1ccc(-c2cnc3nc(C(=O)CCCCCc4ccccc4)oc3c2)cc1.
What is the InChIKey of 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one?
The InChIKey is XDHONXIOZAUYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-18-12-14-20(15-13-18)21-16-23-24(26-17-21)27-25(29-23)22(28)11-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,12-17H,3,6-7,10-11H2,1H3.
What are the key properties of 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one?
1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one has a molecular weight of 384.48 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-phenylhexan-1-one is sourced from PubChem (CID 122390213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).