1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one

C22H23F3N2O4 — CID 134255158

IUPAC1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC=C(/C=C\C(=C/C)c1cc(C)c2onc(OCCN3CCCC3=O)c2c1)OC(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-4-16(8-7-15(3)30-22(23,24)25)17-12-14(2)20-18(13-17)21(26-31-20)29-11-10-27-9-5-6-19(27)28/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3/b8-7-,16-4+
InChIKeyLHNDTXVQCSNILK-YMTBWGIISA-N
MW436.43 g/mol
LogP5.15
Rot. Bonds8

About 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one

1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 134255158) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID134255158
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one
SMILESC=C(/C=C\C(=C/C)c1cc(C)c2onc(OCCN3CCCC3=O)c2c1)OC(F)(F)F
InChIInChI=1S/C22H23F3N2O4/c1-4-16(8-7-15(3)30-22(23,24)25)17-12-14(2)20-18(13-17)21(26-31-20)29-11-10-27-9-5-6-19(27)28/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3/b8-7-,16-4+
InChIKeyLHNDTXVQCSNILK-YMTBWGIISA-N
XLogP5.15
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one (CID 134255158) is 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one is C=C(/C=C\C(=C/C)c1cc(C)c2onc(OCCN3CCCC3=O)c2c1)OC(F)(F)F.
What is the InChIKey of 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is LHNDTXVQCSNILK-YMTBWGIISA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-4-16(8-7-15(3)30-22(23,24)25)17-12-14(2)20-18(13-17)21(26-31-20)29-11-10-27-9-5-6-19(27)28/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3/b8-7-,16-4+.
What are the key properties of 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one?
1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 436.43 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[7-methyl-5-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 134255158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).