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

C29H18Cl2F3N3O2 — CID 126293668

IUPAC3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C29H18Cl2F3N3O2/c30-22-12-11-20(25(31)15-22)17-39-23-8-3-5-18(13-23)16-35-37-27(19-6-4-7-21(14-19)29(32,33)34)36-26-10-2-1-9-24(26)28(37)38/h1-16H,17H2
InChIKeyWABPRUHYAXFFGU-UHFFFAOYSA-N
MW568.38 g/mol
LogP7.85
Rot. Bonds6

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

3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126293668) has the molecular formula C29H18Cl2F3N3O2 and a molecular weight of 568.38 g/mol. Its IUPAC name is 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126293668
Molecular FormulaC29H18Cl2F3N3O2
Molecular Weight568.38 g/mol
Exact Mass567.07
IUPAC Name3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C29H18Cl2F3N3O2/c30-22-12-11-20(25(31)15-22)17-39-23-8-3-5-18(13-23)16-35-37-27(19-6-4-7-21(14-19)29(32,33)34)36-26-10-2-1-9-24(26)28(37)38/h1-16H,17H2
InChIKeyWABPRUHYAXFFGU-UHFFFAOYSA-N
XLogP7.85
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.38
LogP ≤ 57.85
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-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126313141
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126295275
3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126304946
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300108
3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302228
3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299812
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604
3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126291545
N-(2-methylphenyl)-2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126300455

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126293668) is 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is WABPRUHYAXFFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2F3N3O2/c30-22-12-11-20(25(31)15-22)17-39-23-8-3-5-18(13-23)16-35-37-27(19-6-4-7-21(14-19)29(32,33)34)36-26-10-2-1-9-24(26)28(37)38/h1-16H,17H2.
What are the key properties of 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 568.38 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126293668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).