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

C24H24F3N3O4 — CID 10096494

IUPAC1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCN(c3ccccc3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H24F3N3O4/c1-2-7-17-19(11-10-18-21(17)34-28-22(18)24(25,26)27)33-15-6-13-30-20(31)12-14-29(23(30)32)16-8-4-3-5-9-16/h3-5,8-11H,2,6-7,12-15H2,1H3
InChIKeyMHKWYIZCOVOLGX-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.43
Rot. Bonds8

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

1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione (PubChem CID 10096494) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione
PubChem CID10096494
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione
SMILESCCCc1c(OCCCN2C(=O)CCN(c3ccccc3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H24F3N3O4/c1-2-7-17-19(11-10-18-21(17)34-28-22(18)24(25,26)27)33-15-6-13-30-20(31)12-14-29(23(30)32)16-8-4-3-5-9-16/h3-5,8-11H,2,6-7,12-15H2,1H3
InChIKeyMHKWYIZCOVOLGX-UHFFFAOYSA-N
XLogP5.43
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
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 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione (CID 10096494) is 1-phenyl-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 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione is CCCc1c(OCCCN2C(=O)CCN(c3ccccc3)C2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
The InChIKey is MHKWYIZCOVOLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-2-7-17-19(11-10-18-21(17)34-28-22(18)24(25,26)27)33-15-6-13-30-20(31)12-14-29(23(30)32)16-8-4-3-5-9-16/h3-5,8-11H,2,6-7,12-15H2,1H3.
What are the key properties of 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione?
1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione has a molecular weight of 475.47 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 10096494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).