2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde

C16H9Cl3F3NO3 — CID 86706653

IUPAC2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde
SMILESCc1oc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C=O
InChIInChI=1S/C16H9Cl3F3NO3/c1-7-8(6-24)2-13(25-7)12-5-15(26-23-12,16(20,21)22)9-3-10(17)14(19)11(18)4-9/h2-4,6H,5H2,1H3
InChIKeyRUEKFMOVHFECGL-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.94
Rot. Bonds3

About 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde

2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde (PubChem CID 86706653) has the molecular formula C16H9Cl3F3NO3 and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde
PubChem CID86706653
Molecular FormulaC16H9Cl3F3NO3
Molecular Weight426.61 g/mol
Exact Mass424.96
IUPAC Name2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde
SMILESCc1oc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C=O
InChIInChI=1S/C16H9Cl3F3NO3/c1-7-8(6-24)2-13(25-7)12-5-15(26-23-12,16(20,21)22)9-3-10(17)14(19)11(18)4-9/h2-4,6H,5H2,1H3
InChIKeyRUEKFMOVHFECGL-UHFFFAOYSA-N
XLogP5.94
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde?
The IUPAC name of 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde (CID 86706653) is 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde is Cc1oc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C=O.
What is the InChIKey of 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde?
The InChIKey is RUEKFMOVHFECGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3F3NO3/c1-7-8(6-24)2-13(25-7)12-5-15(26-23-12,16(20,21)22)9-3-10(17)14(19)11(18)4-9/h2-4,6H,5H2,1H3.
What are the key properties of 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde?
2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde has a molecular weight of 426.61 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]furan-3-carbaldehyde is sourced from PubChem (CID 86706653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).