3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one

C28H19FIN3O2 — CID 126410546

IUPAC3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C28H19FIN3O2/c29-22-10-6-7-20(15-22)18-35-26-14-13-19(16-24(26)30)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h1-17H,18H2
InChIKeyWHGAVESCCLBOEK-UHFFFAOYSA-N
MW575.38 g/mol
LogP6.27
Rot. Bonds6

About 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126410546) has the molecular formula C28H19FIN3O2 and a molecular weight of 575.38 g/mol. Its IUPAC name is 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126410546
Molecular FormulaC28H19FIN3O2
Molecular Weight575.38 g/mol
Exact Mass575.05
IUPAC Name3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2cccc(F)c2)c(I)c1
InChIInChI=1S/C28H19FIN3O2/c29-22-10-6-7-20(15-22)18-35-26-14-13-19(16-24(26)30)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h1-17H,18H2
InChIKeyWHGAVESCCLBOEK-UHFFFAOYSA-N
XLogP6.27
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.38
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one 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-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126408368
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405630
3-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287722
3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408378
3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126304946
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331271
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968
3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725
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-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126410546) is 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(OCc2cccc(F)c2)c(I)c1.
What is the InChIKey of 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is WHGAVESCCLBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FIN3O2/c29-22-10-6-7-20(15-22)18-35-26-14-13-19(16-24(26)30)17-31-33-27(21-8-2-1-3-9-21)32-25-12-5-4-11-23(25)28(33)34/h1-17H,18H2.
What are the key properties of 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 575.38 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126410546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).