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

C30H18Br2F3N3O4 — CID 126295947

IUPAC4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Br)cc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc2Br)cc1
InChIInChI=1S/C30H18Br2F3N3O4/c31-23-12-18(13-24(32)26(23)42-16-17-8-10-19(11-9-17)29(40)41)15-36-38-27(20-4-3-5-21(14-20)30(33,34)35)37-25-7-2-1-6-22(25)28(38)39/h1-15H,16H2,(H,40,41)
InChIKeyPBAPCIMXBQTELP-UHFFFAOYSA-N
MW701.29 g/mol
LogP7.77
Rot. Bonds7

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

4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126295947) has the molecular formula C30H18Br2F3N3O4 and a molecular weight of 701.29 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126295947
Molecular FormulaC30H18Br2F3N3O4
Molecular Weight701.29 g/mol
Exact Mass698.96
IUPAC Name4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Br)cc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc2Br)cc1
InChIInChI=1S/C30H18Br2F3N3O4/c31-23-12-18(13-24(32)26(23)42-16-17-8-10-19(11-9-17)29(40)41)15-36-38-27(20-4-3-5-21(14-20)30(33,34)35)37-25-7-2-1-6-22(25)28(38)39/h1-15H,16H2,(H,40,41)
InChIKeyPBAPCIMXBQTELP-UHFFFAOYSA-N
XLogP7.77
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.29
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2,6-dibromo-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-bromo-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126301571
3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126290998
3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300108
3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294456
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689
3-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282958
4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126309178
4-[[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126284764
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300258
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321
3-[[3,5-dibromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302085
4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409294

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126295947) is 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2c(Br)cc(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc2Br)cc1.
What is the InChIKey of 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is PBAPCIMXBQTELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Br2F3N3O4/c31-23-12-18(13-24(32)26(23)42-16-17-8-10-19(11-9-17)29(40)41)15-36-38-27(20-4-3-5-21(14-20)30(33,34)35)37-25-7-2-1-6-22(25)28(38)39/h1-15H,16H2,(H,40,41).
What are the key properties of 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 701.29 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126295947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).