3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C23H18BrN3O2 — CID 126409174

IUPAC3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C23H18BrN3O2/c1-2-29-21-13-12-16(14-19(21)24)15-25-27-22(17-8-4-3-5-9-17)26-20-11-7-6-10-18(20)23(27)28/h3-15H,2H2,1H3
InChIKeyQSWKEATWLKVHKK-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.11
Rot. Bonds5

About 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409174) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409174
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C23H18BrN3O2/c1-2-29-21-13-12-16(14-19(21)24)15-25-27-22(17-8-4-3-5-9-17)26-20-11-7-6-10-18(20)23(27)28/h3-15H,2H2,1H3
InChIKeyQSWKEATWLKVHKK-UHFFFAOYSA-N
XLogP5.11
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.11
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-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
3-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 4569801
3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405385
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126299149
ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126410101

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126409174) is 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is QSWKEATWLKVHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c1-2-29-21-13-12-16(14-19(21)24)15-25-27-22(17-8-4-3-5-9-17)26-20-11-7-6-10-18(20)23(27)28/h3-15H,2H2,1H3.
What are the key properties of 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 448.32 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).