3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H17BrCl2F3N3O2 — CID 126307631

IUPAC3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H17BrCl2F3N3O2/c30-21-9-11-26(40-16-17-8-10-23(31)24(32)12-17)19(14-21)15-36-38-27(18-4-3-5-20(13-18)29(33,34)35)37-25-7-2-1-6-22(25)28(38)39/h1-15H,16H2
InChIKeyCLCQQASEGMHFTA-UHFFFAOYSA-N
MW647.28 g/mol
LogP8.61
Rot. Bonds6

About 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126307631) has the molecular formula C29H17BrCl2F3N3O2 and a molecular weight of 647.28 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126307631
Molecular FormulaC29H17BrCl2F3N3O2
Molecular Weight647.28 g/mol
Exact Mass644.98
IUPAC Name3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H17BrCl2F3N3O2/c30-21-9-11-26(40-16-17-8-10-23(31)24(32)12-17)19(14-21)15-36-38-27(18-4-3-5-20(13-18)29(33,34)35)37-25-7-2-1-6-22(25)28(38)39/h1-15H,16H2
InChIKeyCLCQQASEGMHFTA-UHFFFAOYSA-N
XLogP8.61
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.28
LogP ≤ 58.61
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-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282458
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126300085
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293459
3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126313141
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305525
3-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287908
3-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408324
3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126304300
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126290603
3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405994
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126307631) is 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is CLCQQASEGMHFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrCl2F3N3O2/c30-21-9-11-26(40-16-17-8-10-23(31)24(32)12-17)19(14-21)15-36-38-27(18-4-3-5-20(13-18)29(33,34)35)37-25-7-2-1-6-22(25)28(38)39/h1-15H,16H2.
What are the key properties of 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 647.28 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126307631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).