(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole

C23H15F4NO3 — CID 59069376

IUPAC(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=N[C@H]1c1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C23H15F4NO3/c1-12-21(28-22(29-12)20-16(24)3-2-4-17(20)25)14-7-5-13(6-8-14)15-9-10-18-19(11-15)31-23(26,27)30-18/h2-12,21H,1H3/t12-,21+/m0/s1
InChIKeyDNPZIDDUSITAJN-LAJNKCICSA-N
MW429.37 g/mol
LogP5.86
Rot. Bonds3

About (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole

(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 59069376) has the molecular formula C23H15F4NO3 and a molecular weight of 429.37 g/mol. Its IUPAC name is (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
PubChem CID59069376
Molecular FormulaC23H15F4NO3
Molecular Weight429.37 g/mol
Exact Mass429.10
IUPAC Name(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(F)cccc2F)=N[C@H]1c1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C23H15F4NO3/c1-12-21(28-22(29-12)20-16(24)3-2-4-17(20)25)14-7-5-13(6-8-14)15-9-10-18-19(11-15)31-23(26,27)30-18/h2-12,21H,1H3/t12-,21+/m0/s1
InChIKeyDNPZIDDUSITAJN-LAJNKCICSA-N
XLogP5.86
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole (CID 59069376) is (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is C[C@@H]1OC(c2c(F)cccc2F)=N[C@H]1c1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is DNPZIDDUSITAJN-LAJNKCICSA-N. The full InChI is InChI=1S/C23H15F4NO3/c1-12-21(28-22(29-12)20-16(24)3-2-4-17(20)25)14-7-5-13(6-8-14)15-9-10-18-19(11-15)31-23(26,27)30-18/h2-12,21H,1H3/t12-,21+/m0/s1.
What are the key properties of (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 429.37 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).