2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole

C33H20F3N3O — CID 166850397

IUPAC2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole
SMILESFc1cc(-c2ccc(-c3ccc4nc(-c5ccc(C6Nc7ccccc7O6)cc5)cnc4c3)cc2)cc(F)c1F
InChIInChI=1S/C33H20F3N3O/c34-25-15-24(16-26(35)32(25)36)20-7-5-19(6-8-20)23-13-14-27-29(17-23)37-18-30(38-27)21-9-11-22(12-10-21)33-39-28-3-1-2-4-31(28)40-33/h1-18,33,39H
InChIKeyNZAUGOZFQOZSPH-UHFFFAOYSA-N
MW531.54 g/mol
LogP8.55
Rot. Bonds4

About 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole

2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole (PubChem CID 166850397) has the molecular formula C33H20F3N3O and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole
PubChem CID166850397
Molecular FormulaC33H20F3N3O
Molecular Weight531.54 g/mol
Exact Mass531.16
IUPAC Name2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole
SMILESFc1cc(-c2ccc(-c3ccc4nc(-c5ccc(C6Nc7ccccc7O6)cc5)cnc4c3)cc2)cc(F)c1F
InChIInChI=1S/C33H20F3N3O/c34-25-15-24(16-26(35)32(25)36)20-7-5-19(6-8-20)23-13-14-27-29(17-23)37-18-30(38-27)21-9-11-22(12-10-21)33-39-28-3-1-2-4-31(28)40-33/h1-18,33,39H
InChIKeyNZAUGOZFQOZSPH-UHFFFAOYSA-N
XLogP8.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole 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 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole (CID 166850397) is 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole is Fc1cc(-c2ccc(-c3ccc4nc(-c5ccc(C6Nc7ccccc7O6)cc5)cnc4c3)cc2)cc(F)c1F.
What is the InChIKey of 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?
The InChIKey is NZAUGOZFQOZSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F3N3O/c34-25-15-24(16-26(35)32(25)36)20-7-5-19(6-8-20)23-13-14-27-29(17-23)37-18-30(38-27)21-9-11-22(12-10-21)33-39-28-3-1-2-4-31(28)40-33/h1-18,33,39H.
What are the key properties of 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole?
2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole has a molecular weight of 531.54 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(3,4,5-trifluorophenyl)phenyl]quinoxalin-2-yl]phenyl]-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 166850397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).