3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione

C18H20F3N3O4 — CID 10172965

IUPAC3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCNC2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H20F3N3O4/c1-2-4-11-13(6-5-12-15(11)28-23-16(12)18(19,20)21)27-10-3-9-24-14(25)7-8-22-17(24)26/h5-6H,2-4,7-10H2,1H3,(H,22,26)
InChIKeyDVGLQYHMVUMBFP-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.51
Rot. Bonds7

About 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione

3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione (PubChem CID 10172965) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione
PubChem CID10172965
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCNC2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H20F3N3O4/c1-2-4-11-13(6-5-12-15(11)28-23-16(12)18(19,20)21)27-10-3-9-24-14(25)7-8-22-17(24)26/h5-6H,2-4,7-10H2,1H3,(H,22,26)
InChIKeyDVGLQYHMVUMBFP-UHFFFAOYSA-N
XLogP3.51
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione (CID 10172965) is 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione is CCCc1c(OCCCN2C(=O)CCNC2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
The InChIKey is DVGLQYHMVUMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-2-4-11-13(6-5-12-15(11)28-23-16(12)18(19,20)21)27-10-3-9-24-14(25)7-8-22-17(24)26/h5-6H,2-4,7-10H2,1H3,(H,22,26).
What are the key properties of 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione has a molecular weight of 399.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 10172965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).