3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

C25H22N4O4 — CID 126410884

IUPAC3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC(C)(C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O4/c1-25(2,3)33-22-18(12-9-15-21(22)29(31)32)16-26-28-23(17-10-5-4-6-11-17)27-20-14-8-7-13-19(20)24(28)30/h4-16H,1-3H3
InChIKeyQSTYNZJQNQWGNW-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.03
Rot. Bonds5

About 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126410884) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126410884
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC(C)(C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O4/c1-25(2,3)33-22-18(12-9-15-21(22)29(31)32)16-26-28-23(17-10-5-4-6-11-17)27-20-14-8-7-13-19(20)24(28)30/h4-16H,1-3H3
InChIKeyQSTYNZJQNQWGNW-UHFFFAOYSA-N
XLogP5.03
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406178
3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405167
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126413416
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294685
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292231
3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282635
[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126410366
3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411885
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283295
3-[(5-hydroxy-2-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303816

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126410884) is 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is CC(C)(C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is QSTYNZJQNQWGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-25(2,3)33-22-18(12-9-15-21(22)29(31)32)16-26-28-23(17-10-5-4-6-11-17)27-20-14-8-7-13-19(20)24(28)30/h4-16H,1-3H3.
What are the key properties of 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 442.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126410884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).