SHUJNJHGHPQEAX-UHFFFAOYSA-N

C₁₈H₁₁Cl₂F₃INO₃ — CID 151846670

About SHUJNJHGHPQEAX-UHFFFAOYSA-N

SHUJNJHGHPQEAX-UHFFFAOYSA-N (PubChem CID 151846670) has the molecular formula C₁₈H₁₁Cl₂F₃INO₃ and a molecular weight of 544.09 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodo-6-methylbenzoic acid.

Molecular Properties

• Compound Name: SHUJNJHGHPQEAX-UHFFFAOYSA-N
• PubChem CID: 151846670
• Molecular Formula: C₁₈H₁₁Cl₂F₃INO₃
• Molecular Weight: 544.09 g/mol
• Exact Mass: 542.91
• IUPAC Name: 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodo-6-methylbenzoic acid
• SMILES: Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(I)c1C(=O)O
• InChI: InChI=1S/C18H11Cl2F3INO3/c1-8-2-3-12(15(24)14(8)16(26)27)13-7-17(28-25-13,18(21,22)23)9-4-10(19)6-11(20)5-9/h2-6H,7H2,1H3,(H,26,27)
• InChIKey: SHUJNJHGHPQEAX-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.09
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of SHUJNJHGHPQEAX-UHFFFAOYSA-N?

The IUPAC name of SHUJNJHGHPQEAX-UHFFFAOYSA-N (CID 151846670) is 3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-iodo-6-methylbenzoic acid.

What is the SMILES notation for SHUJNJHGHPQEAX-UHFFFAOYSA-N?

The canonical SMILES for SHUJNJHGHPQEAX-UHFFFAOYSA-N is Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c(I)c1C(=O)O.

What is the InChIKey of SHUJNJHGHPQEAX-UHFFFAOYSA-N?

The InChIKey is SHUJNJHGHPQEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3INO3/c1-8-2-3-12(15(24)14(8)16(26)27)13-7-17(28-25-13,18(21,22)23)9-4-10(19)6-11(20)5-9/h2-6H,7H2,1H3,(H,26,27).

What are the key properties of SHUJNJHGHPQEAX-UHFFFAOYSA-N?

SHUJNJHGHPQEAX-UHFFFAOYSA-N has a molecular weight of 544.09 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for SHUJNJHGHPQEAX-UHFFFAOYSA-N is sourced from PubChem (CID 151846670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151846670 — identifiers, structure, computed properties (public domain)

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