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

C22H19F3N2O4 — CID 10025789

IUPAC2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione
SMILESCCCc1c(OCCCN2C(=O)c3ccccc3C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H19F3N2O4/c1-2-6-15-17(10-9-16-18(15)31-26-19(16)22(23,24)25)30-12-5-11-27-20(28)13-7-3-4-8-14(13)21(27)29/h3-4,7-10H,2,5-6,11-12H2,1H3
InChIKeyKERSBRILKIANEH-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.86
Rot. Bonds7

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

2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione (PubChem CID 10025789) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione
PubChem CID10025789
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione
SMILESCCCc1c(OCCCN2C(=O)c3ccccc3C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H19F3N2O4/c1-2-6-15-17(10-9-16-18(15)31-26-19(16)22(23,24)25)30-12-5-11-27-20(28)13-7-3-4-8-14(13)21(27)29/h3-4,7-10H,2,5-6,11-12H2,1H3
InChIKeyKERSBRILKIANEH-UHFFFAOYSA-N
XLogP4.86
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.86
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 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione (CID 10025789) is 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione is CCCc1c(OCCCN2C(=O)c3ccccc3C2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione?
The InChIKey is KERSBRILKIANEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-2-6-15-17(10-9-16-18(15)31-26-19(16)22(23,24)25)30-12-5-11-27-20(28)13-7-3-4-8-14(13)21(27)29/h3-4,7-10H,2,5-6,11-12H2,1H3.
What are the key properties of 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione?
2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione has a molecular weight of 432.40 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 10025789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).