3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one

C27H22ClF3N2O2 — CID 147556435

About 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one

3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one (PubChem CID 147556435) has the molecular formula C27H22ClF3N2O2 and a molecular weight of 498.93 g/mol. Its IUPAC name is 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
• PubChem CID: 147556435
• Molecular Formula: C27H22ClF3N2O2
• Molecular Weight: 498.93 g/mol
• Exact Mass: 498.13
• IUPAC Name: 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
• SMILES: CC1(C)CCN(c2ccc(C3=NOC(=O)C3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
• InChI: InChI=1S/C27H22ClF3N2O2/c1-26(2)11-12-33(19-8-9-20(22(28)14-19)23-15-25(34)35-32-23)24-10-5-17(13-21(24)26)16-3-6-18(7-4-16)27(29,30)31/h3-10,13-14H,11-12,15H2,1-2H3
• InChIKey: FRTPZKBTFCRDKL-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.93
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?

The IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one (CID 147556435) is 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one.

What is the SMILES notation for 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?

The canonical SMILES for 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one is CC1(C)CCN(c2ccc(C3=NOC(=O)C3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.

What is the InChIKey of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?

The InChIKey is FRTPZKBTFCRDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O2/c1-26(2)11-12-33(19-8-9-20(22(28)14-19)23-15-25(34)35-32-23)24-10-5-17(13-21(24)26)16-3-6-18(7-4-16)27(29,30)31/h3-10,13-14H,11-12,15H2,1-2H3.

What are the key properties of 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?

3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one has a molecular weight of 498.93 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 147556435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).