3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C25H22BrN3O3 — CID 126406683

IUPAC3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC
InChIInChI=1S/C25H22BrN3O3/c1-3-31-22-15-17(14-20(26)23(22)32-4-2)16-27-29-24(18-10-6-5-7-11-18)28-21-13-9-8-12-19(21)25(29)30/h5-16H,3-4H2,1-2H3
InChIKeyGTSWBOYJMVHUGH-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.51
Rot. Bonds7

About 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406683) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406683
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC
InChIInChI=1S/C25H22BrN3O3/c1-3-31-22-15-17(14-20(26)23(22)32-4-2)16-27-29-24(18-10-6-5-7-11-18)28-21-13-9-8-12-19(21)25(29)30/h5-16H,3-4H2,1-2H3
InChIKeyGTSWBOYJMVHUGH-UHFFFAOYSA-N
XLogP5.51
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126410101
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287916
3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 23350658
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126409476
3-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 136904665

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126406683) is 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC.
What is the InChIKey of 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is GTSWBOYJMVHUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-3-31-22-15-17(14-20(26)23(22)32-4-2)16-27-29-24(18-10-6-5-7-11-18)28-21-13-9-8-12-19(21)25(29)30/h5-16H,3-4H2,1-2H3.
What are the key properties of 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 492.37 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).