3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

C28H19ClFN3O2 — CID 126405630

IUPAC3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1
InChIInChI=1S/C28H19ClFN3O2/c29-22-13-14-26(35-18-19-7-6-10-23(30)15-19)21(16-22)17-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-24(25)28(33)34/h1-17H,18H2
InChIKeyCCNFMWJMRVLXBT-UHFFFAOYSA-N
MW483.93 g/mol
LogP6.32
Rot. Bonds6

About 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126405630) has the molecular formula C28H19ClFN3O2 and a molecular weight of 483.93 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126405630
Molecular FormulaC28H19ClFN3O2
Molecular Weight483.93 g/mol
Exact Mass483.11
IUPAC Name3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1
InChIInChI=1S/C28H19ClFN3O2/c29-22-13-14-26(35-18-19-7-6-10-23(30)15-19)21(16-22)17-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-24(25)28(33)34/h1-17H,18H2
InChIKeyCCNFMWJMRVLXBT-UHFFFAOYSA-N
XLogP6.32
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287492
3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408378
3-[[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410546
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693
3-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405994
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406968
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314061
3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126313141
3-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408324
2-[4-chloro-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126298514
3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410484

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126405630) is 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1OCc1cccc(F)c1.
What is the InChIKey of 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is CCNFMWJMRVLXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN3O2/c29-22-13-14-26(35-18-19-7-6-10-23(30)15-19)21(16-22)17-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-24(25)28(33)34/h1-17H,18H2.
What are the key properties of 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 483.93 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126405630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).