3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C24H18F3N3O3 — CID 126303154

IUPAC3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OC
InChIInChI=1S/C24H18F3N3O3/c1-32-20-12-6-8-16(21(20)33-2)14-28-30-22(15-7-5-9-17(13-15)24(25,26)27)29-19-11-4-3-10-18(19)23(30)31/h3-14H,1-2H3
InChIKeyJSWXFZLDFZOKSS-UHFFFAOYSA-N
MW453.42 g/mol
LogP4.98
Rot. Bonds5

About 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126303154) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126303154
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OC
InChIInChI=1S/C24H18F3N3O3/c1-32-20-12-6-8-16(21(20)33-2)14-28-30-22(15-7-5-9-17(13-15)24(25,26)27)29-19-11-4-3-10-18(19)23(30)31/h3-14H,1-2H3
InChIKeyJSWXFZLDFZOKSS-UHFFFAOYSA-N
XLogP4.98
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295563
3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
3-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308153
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299024
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283295
3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126284427
2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126287902
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305585
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6867165
(2S)-2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126298756
2-[5-bromo-2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126306634
(2R)-2-[4-chloro-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126292963

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126303154) is 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is JSWXFZLDFZOKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c1-32-20-12-6-8-16(21(20)33-2)14-28-30-22(15-7-5-9-17(13-15)24(25,26)27)29-19-11-4-3-10-18(19)23(30)31/h3-14H,1-2H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 453.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126303154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).