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

C26H19BrF3N3O3 — CID 126284427

IUPAC3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESC=CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)cc1OC
InChIInChI=1S/C26H19BrF3N3O3/c1-3-11-36-23-17(13-19(27)14-22(23)35-2)15-31-33-24(16-7-6-8-18(12-16)26(28,29)30)32-21-10-5-4-9-20(21)25(33)34/h3-10,12-15H,1,11H2,2H3
InChIKeyFHFWLOKNCIWREQ-UHFFFAOYSA-N
MW558.35 g/mol
LogP6.30
Rot. Bonds7

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

3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126284427) has the molecular formula C26H19BrF3N3O3 and a molecular weight of 558.35 g/mol. Its IUPAC name is 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126284427
Molecular FormulaC26H19BrF3N3O3
Molecular Weight558.35 g/mol
Exact Mass557.06
IUPAC Name3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESC=CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)cc1OC
InChIInChI=1S/C26H19BrF3N3O3/c1-3-11-36-23-17(13-19(27)14-22(23)35-2)15-31-33-24(16-7-6-8-18(12-16)26(28,29)30)32-21-10-5-4-9-20(21)25(33)34/h3-10,12-15H,1,11H2,2H3
InChIKeyFHFWLOKNCIWREQ-UHFFFAOYSA-N
XLogP6.30
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.35
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
ethyl 2-[4-bromo-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126299209
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283295
3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126281526
3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303154
3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282458
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305585
2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126287902
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300258
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314061
4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126309178

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126284427) is 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is C=CCOc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(Br)cc1OC.
What is the InChIKey of 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is FHFWLOKNCIWREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF3N3O3/c1-3-11-36-23-17(13-19(27)14-22(23)35-2)15-31-33-24(16-7-6-8-18(12-16)26(28,29)30)32-21-10-5-4-9-20(21)25(33)34/h3-10,12-15H,1,11H2,2H3.
What are the key properties of 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 558.35 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126284427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).