5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole

C19H12Cl2F3N3O4 — CID 68983966

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3N3O4/c20-11-2-1-3-12(21)15(11)16-10(17(31-26-16)9-4-5-9)8-30-14-7-6-13(27(28)29)18(25-14)19(22,23)24/h1-3,6-7,9H,4-5,8H2
InChIKeyNDEWFFKYUSSVOU-UHFFFAOYSA-N
MW474.22 g/mol
LogP6.43
Rot. Bonds6

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole (PubChem CID 68983966) has the molecular formula C19H12Cl2F3N3O4 and a molecular weight of 474.22 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
PubChem CID68983966
Molecular FormulaC19H12Cl2F3N3O4
Molecular Weight474.22 g/mol
Exact Mass473.02
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3N3O4/c20-11-2-1-3-12(21)15(11)16-10(17(31-26-16)9-4-5-9)8-30-14-7-6-13(27(28)29)18(25-14)19(22,23)24/h1-3,6-7,9H,4-5,8H2
InChIKeyNDEWFFKYUSSVOU-UHFFFAOYSA-N
XLogP6.43
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.22
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole with MolForge

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Related Compounds

4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
CID 44515085
4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 146473096
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate
CID 146473288
5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 146473353
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138675457
methyl 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-methyl-3-nitrobenzoate
CID 146473100
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138701752
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]pyridine-3-carboxylic acid
CID 135358493
(3R,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3S,3aR,6R,6aR)-6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159143355
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 135358732
2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]isoindole-1,3-dione
CID 163217211

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole (CID 68983966) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole is O=[N+]([O-])c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)nc1C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole?
The InChIKey is NDEWFFKYUSSVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N3O4/c20-11-2-1-3-12(21)15(11)16-10(17(31-26-16)9-4-5-9)8-30-14-7-6-13(27(28)29)18(25-14)19(22,23)24/h1-3,6-7,9H,4-5,8H2.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole has a molecular weight of 474.22 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[5-nitro-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 68983966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).