methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate

C23H24Cl2FNO4S — CID 11799546

IUPACmethyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(c2c(C)c(Cl)c(C)c(Cl)c2C)=NOC1(CF)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H24Cl2FNO4S/c1-12-6-8-16(9-7-12)32(29)11-23(10-26)18(22(28)30-5)21(27-31-23)17-13(2)19(24)15(4)20(25)14(17)3/h6-9,18H,10-11H2,1-5H3/t18?,23?,32-/m1/s1
InChIKeyMAERJUXBHWNSKN-NZTVFUIYSA-N
MW500.42 g/mol
LogP5.27
Rot. Bonds6

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

methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate (PubChem CID 11799546) has the molecular formula C23H24Cl2FNO4S and a molecular weight of 500.42 g/mol. Its IUPAC name is methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate
PubChem CID11799546
Molecular FormulaC23H24Cl2FNO4S
Molecular Weight500.42 g/mol
Exact Mass499.08
IUPAC Namemethyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(c2c(C)c(Cl)c(C)c(Cl)c2C)=NOC1(CF)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H24Cl2FNO4S/c1-12-6-8-16(9-7-12)32(29)11-23(10-26)18(22(28)30-5)21(27-31-23)17-13(2)19(24)15(4)20(25)14(17)3/h6-9,18H,10-11H2,1-5H3/t18?,23?,32-/m1/s1
InChIKeyMAERJUXBHWNSKN-NZTVFUIYSA-N
XLogP5.27
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

(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-(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
(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 143608155
3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole
CID 10789305
methyl (4S,5S)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole-4-carboxylate
CID 21783845
methyl (4R,5S)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole-4-carboxylate
CID 21783846
methyl (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole-4-carboxylate
CID 21783847
(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole
CID 21783851
(5S)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole
CID 21783852
methyl (4R,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole-4-carboxylate
CID 21783853

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate?
The IUPAC name of 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) is methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate is COC(=O)C1C(c2c(C)c(Cl)c(C)c(Cl)c2C)=NOC1(CF)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate?
The InChIKey is MAERJUXBHWNSKN-NZTVFUIYSA-N. The full InChI is InChI=1S/C23H24Cl2FNO4S/c1-12-6-8-16(9-7-12)32(29)11-23(10-26)18(22(28)30-5)21(27-31-23)17-13(2)19(24)15(4)20(25)14(17)3/h6-9,18H,10-11H2,1-5H3/t18?,23?,32-/m1/s1.
What are the key properties of methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate?
methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate has a molecular weight of 500.42 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11799546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).