(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole

C21H20Cl2F3NO3S — CID 143608155

IUPAC(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)C1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H20Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19?,20-,31-/m0/s1
InChIKeyGEBGQKLVZJPAOD-ROTFGVLCSA-N
MW494.36 g/mol
LogP6.04
Rot. Bonds4

About (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole

(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 143608155) has the molecular formula C21H20Cl2F3NO3S and a molecular weight of 494.36 g/mol. Its IUPAC name is (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID143608155
Molecular FormulaC21H20Cl2F3NO3S
Molecular Weight494.36 g/mol
Exact Mass493.05
IUPAC Name(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)C1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H20Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19?,20-,31-/m0/s1
InChIKeyGEBGQKLVZJPAOD-ROTFGVLCSA-N
XLogP6.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 11811772
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 15259399
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 15259400
(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 15259401
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 15643601
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652422
(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652459
(4S,5R)-3-(2,6-dichlorophenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 117788042
[(5R)-3-(2,6-dichlorophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
CID 143608206
[(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
CID 143608240
3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole
CID 10789305
methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate
CID 11799546

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 143608155) is (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is CO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)C1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is GEBGQKLVZJPAOD-ROTFGVLCSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19?,20-,31-/m0/s1.
What are the key properties of (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 494.36 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 143608155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).