3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C26H22F3N3O2 — CID 126282482

IUPAC3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC[C@H](C)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H22F3N3O2/c1-3-17(2)34-21-11-6-8-18(14-21)16-30-32-24(19-9-7-10-20(15-19)26(27,28)29)31-23-13-5-4-12-22(23)25(32)33/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyPRGLHIPXSQPPEP-KRWDZBQOSA-N
MW465.48 g/mol
LogP6.14
Rot. Bonds6

About 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126282482) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126282482
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC[C@H](C)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H22F3N3O2/c1-3-17(2)34-21-11-6-8-18(14-21)16-30-32-24(19-9-7-10-20(15-19)26(27,28)29)31-23-13-5-4-12-22(23)25(32)33/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyPRGLHIPXSQPPEP-KRWDZBQOSA-N
XLogP6.14
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3,5-dibromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302085
3-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126289802
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[[3-bromo-2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126309699
3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294685
3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126304946
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299024
3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290708
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172
N-(2-methylphenyl)-2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300455
ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290501
(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126282482) is 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CC[C@H](C)Oc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is PRGLHIPXSQPPEP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-3-17(2)34-21-11-6-8-18(14-21)16-30-32-24(19-9-7-10-20(15-19)26(27,28)29)31-23-13-5-4-12-22(23)25(32)33/h4-17H,3H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 465.48 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126282482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).