2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid

C24H15BrF3N3O4 — CID 126300085

IUPAC2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C24H15BrF3N3O4/c25-17-8-9-20(35-13-21(32)33)15(11-17)12-29-31-22(14-4-3-5-16(10-14)24(26,27)28)30-19-7-2-1-6-18(19)23(31)34/h1-12H,13H2,(H,32,33)
InChIKeyKCGPTIFXNJDMCE-UHFFFAOYSA-N
MW546.30 g/mol
LogP5.19
Rot. Bonds6

About 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid

2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 126300085) has the molecular formula C24H15BrF3N3O4 and a molecular weight of 546.30 g/mol. Its IUPAC name is 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
PubChem CID126300085
Molecular FormulaC24H15BrF3N3O4
Molecular Weight546.30 g/mol
Exact Mass545.02
IUPAC Name2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C24H15BrF3N3O4/c25-17-8-9-20(35-13-21(32)33)15(11-17)12-29-31-22(14-4-3-5-16(10-14)24(26,27)28)30-19-7-2-1-6-18(19)23(31)34/h1-12H,13H2,(H,32,33)
InChIKeyKCGPTIFXNJDMCE-UHFFFAOYSA-N
XLogP5.19
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid with MolForge

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Related Compounds

3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282458
propan-2-yl 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126290603
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126291218
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307631
2-[2,3-dibromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126287902
3-[[2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287908
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-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
N-(4-fluorophenyl)-2-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126308194
methyl 2-[5-bromo-2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126313466
3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126313141
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid (CID 126300085) is 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
The InChIKey is KCGPTIFXNJDMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N3O4/c25-17-8-9-20(35-13-21(32)33)15(11-17)12-29-31-22(14-4-3-5-16(10-14)24(26,27)28)30-19-7-2-1-6-18(19)23(31)34/h1-12H,13H2,(H,32,33).
What are the key properties of 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid?
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 546.30 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126300085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).