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

C24H21F2NO2 — CID 59069407

IUPAC(4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole
SMILESCCOc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4F)O[C@H]3C)cc2)cc1
InChIInChI=1S/C24H21F2NO2/c1-3-28-19-13-11-17(12-14-19)16-7-9-18(10-8-16)23-15(2)29-24(27-23)22-20(25)5-4-6-21(22)26/h4-15,23H,3H2,1-2H3/t15-,23+/m0/s1
InChIKeyTXHBTXJFXWOUBF-NPMXOYFQSA-N
MW393.43 g/mol
LogP5.94
Rot. Bonds5

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

(4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole (PubChem CID 59069407) has the molecular formula C24H21F2NO2 and a molecular weight of 393.43 g/mol. Its IUPAC name is (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole
PubChem CID59069407
Molecular FormulaC24H21F2NO2
Molecular Weight393.43 g/mol
Exact Mass393.15
IUPAC Name(4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole
SMILESCCOc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4F)O[C@H]3C)cc2)cc1
InChIInChI=1S/C24H21F2NO2/c1-3-28-19-13-11-17(12-14-19)16-7-9-18(10-8-16)23-15(2)29-24(27-23)22-20(25)5-4-6-21(22)26/h4-15,23H,3H2,1-2H3/t15-,23+/m0/s1
InChIKeyTXHBTXJFXWOUBF-NPMXOYFQSA-N
XLogP5.94
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199838
(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 147993167
(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 159478693
(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069441
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199826
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 12056922
(4R,5R)-2-(2,6-difluorophenyl)-4-(4-iodophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069446
(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
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069409
(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 159002932
4-[2-(4-butoxyphenoxy)ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 19041140
[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate
CID 22087383

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole (CID 59069407) is (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole is CCOc1ccc(-c2ccc([C@@H]3N=C(c4c(F)cccc4F)O[C@H]3C)cc2)cc1.
What is the InChIKey of (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
The InChIKey is TXHBTXJFXWOUBF-NPMXOYFQSA-N. The full InChI is InChI=1S/C24H21F2NO2/c1-3-28-19-13-11-17(12-14-19)16-7-9-18(10-8-16)23-15(2)29-24(27-23)22-20(25)5-4-6-21(22)26/h4-15,23H,3H2,1-2H3/t15-,23+/m0/s1.
What are the key properties of (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole has a molecular weight of 393.43 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59069407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).