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

C31H22F3N3O5 — CID 126295563

IUPAC3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C31H22F3N3O5/c1-41-26-14-6-10-22(27(26)42-18-19-7-4-9-21(15-19)30(39)40)17-35-37-28(20-8-5-11-23(16-20)31(32,33)34)36-25-13-3-2-12-24(25)29(37)38/h2-17H,18H2,1H3,(H,39,40)
InChIKeyMKKSWVYONQNEGY-UHFFFAOYSA-N
MW573.53 g/mol
LogP6.25
Rot. Bonds8

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

3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126295563) has the molecular formula C31H22F3N3O5 and a molecular weight of 573.53 g/mol. Its IUPAC name is 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126295563
Molecular FormulaC31H22F3N3O5
Molecular Weight573.53 g/mol
Exact Mass573.15
IUPAC Name3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C31H22F3N3O5/c1-41-26-14-6-10-22(27(26)42-18-19-7-4-9-21(15-19)30(39)40)17-35-37-28(20-8-5-11-23(16-20)31(32,33)34)36-25-13-3-2-12-24(25)29(37)38/h2-17H,18H2,1H3,(H,39,40)
InChIKeyMKKSWVYONQNEGY-UHFFFAOYSA-N
XLogP6.25
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-methoxy-6-[[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

3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303154
3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408378
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314061
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[[4-bromo-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126407322
4-[[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126309178
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305585
3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725
3-[[2-bromo-6-chloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126290998
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-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292847
3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126304300

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid (CID 126295563) is 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is MKKSWVYONQNEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N3O5/c1-41-26-14-6-10-22(27(26)42-18-19-7-4-9-21(15-19)30(39)40)17-35-37-28(20-8-5-11-23(16-20)31(32,33)34)36-25-13-3-2-12-24(25)29(37)38/h2-17H,18H2,1H3,(H,39,40).
What are the key properties of 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid?
3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 573.53 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126295563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).