5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H11Cl2F3INO — CID 68518383

IUPAC5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1I
InChIInChI=1S/C17H11Cl2F3INO/c1-9-2-3-10(4-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyWDPGFSPHLGTTHM-UHFFFAOYSA-N
MW500.09 g/mol
LogP6.49
Rot. Bonds2

About 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 68518383) has the molecular formula C17H11Cl2F3INO and a molecular weight of 500.09 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID68518383
Molecular FormulaC17H11Cl2F3INO
Molecular Weight500.09 g/mol
Exact Mass498.92
IUPAC Name5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1I
InChIInChI=1S/C17H11Cl2F3INO/c1-9-2-3-10(4-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3
InChIKeyWDPGFSPHLGTTHM-UHFFFAOYSA-N
XLogP6.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 68518383) is 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1I.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is WDPGFSPHLGTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3INO/c1-9-2-3-10(4-14(9)23)15-8-16(25-24-15,17(20,21)22)11-5-12(18)7-13(19)6-11/h2-7H,8H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 500.09 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(3-iodo-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 68518383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).