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

C27H22ClF3N2O2 — CID 147747868

IUPAC3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(c2ccc(C3=NOC(=O)C3)c(Cl)c2)C1
InChIInChI=1S/C27H22ClF3N2O2/c1-26(2)14-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-24(18)33(15-26)20-8-9-21(22(28)12-20)23-13-25(34)35-32-23/h3-12H,13-15H2,1-2H3
InChIKeyHBPWRFYNXHLFQR-UHFFFAOYSA-N
MW498.93 g/mol
LogP7.40
Rot. Bonds3

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

3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one (PubChem CID 147747868) has the molecular formula C27H22ClF3N2O2 and a molecular weight of 498.93 g/mol. Its IUPAC name is 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
PubChem CID147747868
Molecular FormulaC27H22ClF3N2O2
Molecular Weight498.93 g/mol
Exact Mass498.13
IUPAC Name3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
SMILESCC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(c2ccc(C3=NOC(=O)C3)c(Cl)c2)C1
InChIInChI=1S/C27H22ClF3N2O2/c1-26(2)14-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-24(18)33(15-26)20-8-9-21(22(28)12-20)23-13-25(34)35-32-23/h3-12H,13-15H2,1-2H3
InChIKeyHBPWRFYNXHLFQR-UHFFFAOYSA-N
XLogP7.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
The IUPAC name of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one (CID 147747868) is 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one is CC1(C)Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2N(c2ccc(C3=NOC(=O)C3)c(Cl)c2)C1.
What is the InChIKey of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
The InChIKey is HBPWRFYNXHLFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O2/c1-26(2)14-18-11-17(16-3-6-19(7-4-16)27(29,30)31)5-10-24(18)33(15-26)20-8-9-21(22(28)12-20)23-13-25(34)35-32-23/h3-12H,13-15H2,1-2H3.
What are the key properties of 3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one has a molecular weight of 498.93 g/mol, XLogP of 7.40, 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-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 147747868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).