4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one

C23H24F6N2O5 — CID 90776894

IUPAC4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one
SMILESCCCc1c(OCCCCCn2c(O)cn(CC(F)(F)F)c2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C23H24F6N2O5/c1-2-6-15-17(8-7-14-16(23(27,28)29)11-19(33)36-20(14)15)35-10-5-3-4-9-31-18(32)12-30(21(31)34)13-22(24,25)26/h7-8,11-12,32H,2-6,9-10,13H2,1H3
InChIKeyFXLYXITZHVXTKA-UHFFFAOYSA-N
MW522.44 g/mol
LogP5.24
Rot. Bonds10

About 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one

4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one (PubChem CID 90776894) has the molecular formula C23H24F6N2O5 and a molecular weight of 522.44 g/mol. Its IUPAC name is 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one
PubChem CID90776894
Molecular FormulaC23H24F6N2O5
Molecular Weight522.44 g/mol
Exact Mass522.16
IUPAC Name4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one
SMILESCCCc1c(OCCCCCn2c(O)cn(CC(F)(F)F)c2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C23H24F6N2O5/c1-2-6-15-17(8-7-14-16(23(27,28)29)11-19(33)36-20(14)15)35-10-5-3-4-9-31-18(32)12-30(21(31)34)13-22(24,25)26/h7-8,11-12,32H,2-6,9-10,13H2,1H3
InChIKeyFXLYXITZHVXTKA-UHFFFAOYSA-N
XLogP5.24
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one?
The IUPAC name of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one (CID 90776894) is 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one.
What is the SMILES notation for 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one?
The canonical SMILES for 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one is CCCc1c(OCCCCCn2c(O)cn(CC(F)(F)F)c2=O)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one?
The InChIKey is FXLYXITZHVXTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O5/c1-2-6-15-17(8-7-14-16(23(27,28)29)11-19(33)36-20(14)15)35-10-5-3-4-9-31-18(32)12-30(21(31)34)13-22(24,25)26/h7-8,11-12,32H,2-6,9-10,13H2,1H3.
What are the key properties of 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one?
4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one has a molecular weight of 522.44 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[5-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxypentyl]-1-(2,2,2-trifluoroethyl)imidazol-2-one is sourced from PubChem (CID 90776894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).