3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one

C18H20F3N3O4 — CID 162557380

IUPAC3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one
SMILESCCCc1c(OCCCN2NNCC2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=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
InChIKeyWWIJKILMJHCCHC-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.38
Rot. Bonds7

About 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one

3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one (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 Name3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one
PubChem CID162557380
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one
SMILESCCCc1c(OCCCN2NNCC2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=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
InChIKeyWWIJKILMJHCCHC-UHFFFAOYSA-N
XLogP2.38
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one?
The IUPAC name of 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one (CID 162557380) is 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one.
What is the SMILES notation for 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one?
The canonical SMILES for 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one is CCCc1c(OCCCN2NNCC2=O)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one?
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 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one?
3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one 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 3-[3-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypropyl]triazolidin-4-one is sourced from PubChem (CID 162557380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).