1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one

C17H9F3N2O2 — CID 4179800

IUPAC1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one
SMILESO=c1oc2ccccc2c2c1nc(C(F)(F)F)n2-c1ccccc1
InChIInChI=1S/C17H9F3N2O2/c18-17(19,20)16-21-13-14(22(16)10-6-2-1-3-7-10)11-8-4-5-9-12(11)24-15(13)23/h1-9H
InChIKeyOHLLCULRUJEUNG-UHFFFAOYSA-N
MW330.26 g/mol
LogP4.15
Rot. Bonds1

About 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one

1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one (PubChem CID 4179800) has the molecular formula C17H9F3N2O2 and a molecular weight of 330.26 g/mol. Its IUPAC name is 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one.

Molecular Properties

Compound Name1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one
PubChem CID4179800
Molecular FormulaC17H9F3N2O2
Molecular Weight330.26 g/mol
Exact Mass330.06
IUPAC Name1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one
SMILESO=c1oc2ccccc2c2c1nc(C(F)(F)F)n2-c1ccccc1
InChIInChI=1S/C17H9F3N2O2/c18-17(19,20)16-21-13-14(22(16)10-6-2-1-3-7-10)11-8-4-5-9-12(11)24-15(13)23/h1-9H
InChIKeyOHLLCULRUJEUNG-UHFFFAOYSA-N
XLogP4.15
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one?
The IUPAC name of 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one (CID 4179800) is 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one.
What is the SMILES notation for 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one?
The canonical SMILES for 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one is O=c1oc2ccccc2c2c1nc(C(F)(F)F)n2-c1ccccc1.
What is the InChIKey of 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one?
The InChIKey is OHLLCULRUJEUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O2/c18-17(19,20)16-21-13-14(22(16)10-6-2-1-3-7-10)11-8-4-5-9-12(11)24-15(13)23/h1-9H.
What are the key properties of 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one?
1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one has a molecular weight of 330.26 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(trifluoromethyl)chromeno[3,4-d]imidazol-4-one is sourced from PubChem (CID 4179800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).