3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

C30H18BrClF3N3O4 — CID 126290998

IUPAC3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc2Br)c1
InChIInChI=1S/C30H18BrClF3N3O4/c31-23-12-18(13-24(32)26(23)42-16-17-5-3-7-20(11-17)29(40)41)15-36-38-27(19-6-4-8-21(14-19)30(33,34)35)37-25-10-2-1-9-22(25)28(38)39/h1-15H,16H2,(H,40,41)
InChIKeyVJXBHHRKSMNOJJ-UHFFFAOYSA-N
MW656.84 g/mol
LogP7.66
Rot. Bonds7

About 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid

3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126290998) has the molecular formula C30H18BrClF3N3O4 and a molecular weight of 656.84 g/mol. Its IUPAC name is 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126290998
Molecular FormulaC30H18BrClF3N3O4
Molecular Weight656.84 g/mol
Exact Mass655.01
IUPAC Name3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc2Br)c1
InChIInChI=1S/C30H18BrClF3N3O4/c31-23-12-18(13-24(32)26(23)42-16-17-5-3-7-20(11-17)29(40)41)15-36-38-27(19-6-4-8-21(14-19)30(33,34)35)37-25-10-2-1-9-22(25)28(38)39/h1-15H,16H2,(H,40,41)
InChIKeyVJXBHHRKSMNOJJ-UHFFFAOYSA-N
XLogP7.66
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295947
3-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282958
3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300108
4-[[2-bromo-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126301571
3-[(3-chloro-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307332
3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295563
3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294456
3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308161
3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302228
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842
(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126290998) is 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2c(Cl)cc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc2Br)c1.
What is the InChIKey of 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is VJXBHHRKSMNOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrClF3N3O4/c31-23-12-18(13-24(32)26(23)42-16-17-5-3-7-20(11-17)29(40)41)15-36-38-27(19-6-4-8-21(14-19)30(33,34)35)37-25-10-2-1-9-22(25)28(38)39/h1-15H,16H2,(H,40,41).
What are the key properties of 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 656.84 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126290998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).