(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole

C16H12F2INO — CID 59069446

IUPAC(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(I)cc1
InChIInChI=1S/C16H12F2INO/c1-9-15(10-5-7-11(19)8-6-10)20-16(21-9)14-12(17)3-2-4-13(14)18/h2-9,15H,1H3/t9-,15+/m1/s1
InChIKeyJQPRVHRULASKTG-PSLIRLAXSA-N
MW399.18 g/mol
LogP4.48
Rot. Bonds2

About (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole

(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 59069446) has the molecular formula C16H12F2INO and a molecular weight of 399.18 g/mol. Its IUPAC name is (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
PubChem CID59069446
Molecular FormulaC16H12F2INO
Molecular Weight399.18 g/mol
Exact Mass398.99
IUPAC Name(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(I)cc1
InChIInChI=1S/C16H12F2INO/c1-9-15(10-5-7-11(19)8-6-10)20-16(21-9)14-12(17)3-2-4-13(14)18/h2-9,15H,1H3/t9-,15+/m1/s1
InChIKeyJQPRVHRULASKTG-PSLIRLAXSA-N
XLogP4.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (CID 59069446) is (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is C[C@H]1OC(c2c(F)cccc2F)=N[C@@H]1c1ccc(I)cc1.
What is the InChIKey of (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is JQPRVHRULASKTG-PSLIRLAXSA-N. The full InChI is InChI=1S/C16H12F2INO/c1-9-15(10-5-7-11(19)8-6-10)20-16(21-9)14-12(17)3-2-4-13(14)18/h2-9,15H,1H3/t9-,15+/m1/s1.
What are the key properties of (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 399.18 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).