(4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole

C25H23F2NO2 — CID 59069387

IUPAC(4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole
SMILESCCOc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4F)O[C@@H]3C)c(C)c2)cc1
InChIInChI=1S/C25H23F2NO2/c1-4-29-19-11-8-17(9-12-19)18-10-13-20(15(2)14-18)24-16(3)30-25(28-24)23-21(26)6-5-7-22(23)27/h5-14,16,24H,4H2,1-3H3/t16-,24-/m1/s1
InChIKeyACZKAKFZUOBFFC-VOIUYBSRSA-N
MW407.46 g/mol
LogP6.25
Rot. Bonds5

About (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole

(4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 59069387) has the molecular formula C25H23F2NO2 and a molecular weight of 407.46 g/mol. Its IUPAC name is (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole
PubChem CID59069387
Molecular FormulaC25H23F2NO2
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Name(4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole
SMILESCCOc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4F)O[C@@H]3C)c(C)c2)cc1
InChIInChI=1S/C25H23F2NO2/c1-4-29-19-11-8-17(9-12-19)18-10-13-20(15(2)14-18)24-16(3)30-25(28-24)23-21(26)6-5-7-22(23)27/h5-14,16,24H,4H2,1-3H3/t16-,24-/m1/s1
InChIKeyACZKAKFZUOBFFC-VOIUYBSRSA-N
XLogP6.25
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole (CID 59069387) is (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole is CCOc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4F)O[C@@H]3C)c(C)c2)cc1.
What is the InChIKey of (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is ACZKAKFZUOBFFC-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H23F2NO2/c1-4-29-19-11-8-17(9-12-19)18-10-13-20(15(2)14-18)24-16(3)30-25(28-24)23-21(26)6-5-7-22(23)27/h5-14,16,24H,4H2,1-3H3/t16-,24-/m1/s1.
What are the key properties of (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
(4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 407.46 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)-2-methylphenyl]-5-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).