3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C26H22F3N3O3 — CID 126299024

IUPAC3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC(C)C
InChIInChI=1S/C26H22F3N3O3/c1-16(2)35-22-12-11-17(13-23(22)34-3)15-30-32-24(18-7-6-8-19(14-18)26(27,28)29)31-21-10-5-4-9-20(21)25(32)33/h4-16H,1-3H3
InChIKeyIIGRRWGTKMSYBB-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.76
Rot. Bonds6

About 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126299024) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126299024
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC(C)C
InChIInChI=1S/C26H22F3N3O3/c1-16(2)35-22-12-11-17(13-23(22)34-3)15-30-32-24(18-7-6-8-19(14-18)26(27,28)29)31-21-10-5-4-9-20(21)25(32)33/h4-16H,1-3H3
InChIKeyIIGRRWGTKMSYBB-UHFFFAOYSA-N
XLogP5.76
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290708
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305525
ethyl (2R)-2-[2,6-dimethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290501
3-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126289802
(2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126301687
2-(3,4-dimethoxyphenyl)-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 6859761
3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303154
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282482
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300258
3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126299024) is 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1OC(C)C.
What is the InChIKey of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is IIGRRWGTKMSYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-16(2)35-22-12-11-17(13-23(22)34-3)15-30-32-24(18-7-6-8-19(14-18)26(27,28)29)31-21-10-5-4-9-20(21)25(32)33/h4-16H,1-3H3.
What are the key properties of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 481.47 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126299024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).