WWIJKILMJHCCHC-UHFFFAOYSA-N

C₁₈H₂₀F₃N₃O₄ — CID 162557380

About WWIJKILMJHCCHC-UHFFFAOYSA-N

WWIJKILMJHCCHC-UHFFFAOYSA-N (PubChem CID 162557380) has the molecular formula C₁₈H₂₀F₃N₃O₄ and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one.

Molecular Properties

• Compound Name: WWIJKILMJHCCHC-UHFFFAOYSA-N
• PubChem CID: 162557380
• Molecular Formula: C₁₈H₂₀F₃N₃O₄
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.14
• IUPAC Name: 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one
• SMILES: CCCc1c(OCCCN2NNCC2=O)ccc2c(C(F)(F)F)cc(=O)oc12
• InChI: InChI=1S/C18H20F3N3O4/c1-2-4-12-14(27-8-3-7-24-15(25)10-22-23-24)6-5-11-13(18(19,20)21)9-16(26)28-17(11)12/h5-6,9,22-23H,2-4,7-8,10H2,1H3
• InChIKey: WWIJKILMJHCCHC-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of WWIJKILMJHCCHC-UHFFFAOYSA-N (CID 162557380) is 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one.

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

The canonical SMILES for WWIJKILMJHCCHC-UHFFFAOYSA-N is CCCc1c(OCCCN2NNCC2=O)ccc2c(C(F)(F)F)cc(=O)oc12.

What is the InChIKey of WWIJKILMJHCCHC-UHFFFAOYSA-N?

The InChIKey is WWIJKILMJHCCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-2-4-12-14(27-8-3-7-24-15(25)10-22-23-24)6-5-11-13(18(19,20)21)9-16(26)28-17(11)12/h5-6,9,22-23H,2-4,7-8,10H2,1H3.

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

WWIJKILMJHCCHC-UHFFFAOYSA-N has a molecular weight of 399.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for WWIJKILMJHCCHC-UHFFFAOYSA-N is sourced from PubChem (CID 162557380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162557380 — identifiers, structure, computed properties (public domain)

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