3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

C32H22N4O4 — CID 126406178

IUPAC3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12
InChIInChI=1S/C32H22N4O4/c37-32-27-17-6-7-18-28(27)34-31(23-11-2-1-3-12-23)35(32)33-20-24-14-9-19-29(36(38)39)30(24)40-21-25-15-8-13-22-10-4-5-16-26(22)25/h1-20H,21H2
InChIKeyBQFXJAOHXUUASE-UHFFFAOYSA-N
MW526.55 g/mol
LogP6.59
Rot. Bonds7

About 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406178) has the molecular formula C32H22N4O4 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406178
Molecular FormulaC32H22N4O4
Molecular Weight526.55 g/mol
Exact Mass526.16
IUPAC Name3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12
InChIInChI=1S/C32H22N4O4/c37-32-27-17-6-7-18-28(27)34-31(23-11-2-1-3-12-23)35(32)33-20-24-14-9-19-29(36(38)39)30(24)40-21-25-15-8-13-22-10-4-5-16-26(22)25/h1-20H,21H2
InChIKeyBQFXJAOHXUUASE-UHFFFAOYSA-N
XLogP6.59
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 56.59
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

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
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255
3-[[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410884
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126290303
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409969
3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411885
2-[[4-bromo-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126411240
3-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406359
3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299812
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126289076

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406178) is 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12.
What is the InChIKey of 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is BQFXJAOHXUUASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4O4/c37-32-27-17-6-7-18-28(27)34-31(23-11-2-1-3-12-23)35(32)33-20-24-14-9-19-29(36(38)39)30(24)40-21-25-15-8-13-22-10-4-5-16-26(22)25/h1-20H,21H2.
What are the key properties of 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 526.55 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).