(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole

C14H17Cl2NO2 — CID 102516853

IUPAC(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1OC(C)(C)C
InChIInChI=1S/C14H17Cl2NO2/c1-8-12(11-9(15)6-5-7-10(11)16)17-19-13(8)18-14(2,3)4/h5-8,13H,1-4H3/t8-,13-/m0/s1
InChIKeySPHFABZEQGXQBM-SDBXPKJASA-N
MW302.20 g/mol
LogP4.51
Rot. Bonds2

About (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole

(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole (PubChem CID 102516853) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole
PubChem CID102516853
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1OC(C)(C)C
InChIInChI=1S/C14H17Cl2NO2/c1-8-12(11-9(15)6-5-7-10(11)16)17-19-13(8)18-14(2,3)4/h5-8,13H,1-4H3/t8-,13-/m0/s1
InChIKeySPHFABZEQGXQBM-SDBXPKJASA-N
XLogP4.51
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole (CID 102516853) is (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole is C[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1OC(C)(C)C.
What is the InChIKey of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole?
The InChIKey is SPHFABZEQGXQBM-SDBXPKJASA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-8-12(11-9(15)6-5-7-10(11)16)17-19-13(8)18-14(2,3)4/h5-8,13H,1-4H3/t8-,13-/m0/s1.
What are the key properties of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole?
(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole has a molecular weight of 302.20 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 102516853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).