2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole

C21H15Cl2FN2O — CID 20820199

IUPAC2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(-c2ccc(C3COC(c4c(Cl)cncc4Cl)=N3)cc2)c(F)c1
InChIInChI=1S/C21H15Cl2FN2O/c1-12-2-7-15(18(24)8-12)13-3-5-14(6-4-13)19-11-27-21(26-19)20-16(22)9-25-10-17(20)23/h2-10,19H,11H2,1H3
InChIKeyOQJVRUIUNIYYBP-UHFFFAOYSA-N
MW401.27 g/mol
LogP6.02
Rot. Bonds3

About 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole

2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 20820199) has the molecular formula C21H15Cl2FN2O and a molecular weight of 401.27 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID20820199
Molecular FormulaC21H15Cl2FN2O
Molecular Weight401.27 g/mol
Exact Mass400.05
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(-c2ccc(C3COC(c4c(Cl)cncc4Cl)=N3)cc2)c(F)c1
InChIInChI=1S/C21H15Cl2FN2O/c1-12-2-7-15(18(24)8-12)13-3-5-14(6-4-13)19-11-27-21(26-19)20-16(22)9-25-10-17(20)23/h2-10,19H,11H2,1H3
InChIKeyOQJVRUIUNIYYBP-UHFFFAOYSA-N
XLogP6.02
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.27
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 20820199) is 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole is Cc1ccc(-c2ccc(C3COC(c4c(Cl)cncc4Cl)=N3)cc2)c(F)c1.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is OQJVRUIUNIYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O/c1-12-2-7-15(18(24)8-12)13-3-5-14(6-4-13)19-11-27-21(26-19)20-16(22)9-25-10-17(20)23/h2-10,19H,11H2,1H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole?
2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 401.27 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-4-[4-(2-fluoro-4-methylphenyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20820199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).