1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione

C18H19F3N2O4 — CID 10045539

IUPAC1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione
SMILESCCCc1c(OCCCN2C(=O)CCC2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H19F3N2O4/c1-2-4-11-13(26-10-3-9-23-14(24)7-8-15(23)25)6-5-12-16(11)27-22-17(12)18(19,20)21/h5-6H,2-4,7-10H2,1H3
InChIKeyXKHYIGCEYYMAIB-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.72
Rot. Bonds7

About 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione

1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione (PubChem CID 10045539) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione
PubChem CID10045539
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione
SMILESCCCc1c(OCCCN2C(=O)CCC2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C18H19F3N2O4/c1-2-4-11-13(26-10-3-9-23-14(24)7-8-15(23)25)6-5-12-16(11)27-22-17(12)18(19,20)21/h5-6H,2-4,7-10H2,1H3
InChIKeyXKHYIGCEYYMAIB-UHFFFAOYSA-N
XLogP3.72
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione (CID 10045539) is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione is CCCc1c(OCCCN2C(=O)CCC2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione?
The InChIKey is XKHYIGCEYYMAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-2-4-11-13(26-10-3-9-23-14(24)7-8-15(23)25)6-5-12-16(11)27-22-17(12)18(19,20)21/h5-6H,2-4,7-10H2,1H3.
What are the key properties of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione?
1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione has a molecular weight of 384.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 10045539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).