(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole

C16H10Br3Cl2NO2 — CID 102516847

IUPAC(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C16H10Br3Cl2NO2/c1-7-14(13-11(20)3-2-4-12(13)21)22-24-16(7)23-15-9(18)5-8(17)6-10(15)19/h2-7,16H,1H3/t7-,16-/m0/s1
InChIKeyKMADBUGLVKWJPI-GYKQLYQFSA-N
MW558.88 g/mol
LogP7.06
Rot. Bonds3

About (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole

(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole (PubChem CID 102516847) has the molecular formula C16H10Br3Cl2NO2 and a molecular weight of 558.88 g/mol. Its IUPAC name is (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole
PubChem CID102516847
Molecular FormulaC16H10Br3Cl2NO2
Molecular Weight558.88 g/mol
Exact Mass554.76
IUPAC Name(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C16H10Br3Cl2NO2/c1-7-14(13-11(20)3-2-4-12(13)21)22-24-16(7)23-15-9(18)5-8(17)6-10(15)19/h2-7,16H,1H3/t7-,16-/m0/s1
InChIKeyKMADBUGLVKWJPI-GYKQLYQFSA-N
XLogP7.06
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.88
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol
CID 102453481
(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
CID 102516858
(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 10778542
(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 101081007
1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene
CID 170070361
(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 101080999
4,5-dibromo-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 131867562
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 10731903
(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
CID 122397023
5-chloro-6-[(2,4,6-tribromophenoxy)methyl]pyridin-2-amine
CID 55192325
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 43763039
(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
CID 122397028

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole (CID 102516847) is (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole is C[C@H]1C(c2c(Cl)cccc2Cl)=NO[C@@H]1Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole?
The InChIKey is KMADBUGLVKWJPI-GYKQLYQFSA-N. The full InChI is InChI=1S/C16H10Br3Cl2NO2/c1-7-14(13-11(20)3-2-4-12(13)21)22-24-16(7)23-15-9(18)5-8(17)6-10(15)19/h2-7,16H,1H3/t7-,16-/m0/s1.
What are the key properties of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole?
(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole has a molecular weight of 558.88 g/mol, XLogP of 7.06, 3 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-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 102516847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).