3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

C25H22N4O4 — CID 126409607

IUPAC3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H22N4O4/c1-3-17(2)33-23-14-13-20(29(31)32)15-19(23)16-26-28-24(18-9-5-4-6-10-18)27-22-12-8-7-11-21(22)25(28)30/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyMSXUHDJOLXBLBR-KRWDZBQOSA-N
MW442.48 g/mol
LogP5.03
Rot. Bonds7

About 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409607) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409607
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H22N4O4/c1-3-17(2)33-23-14-13-20(29(31)32)15-19(23)16-26-28-24(18-9-5-4-6-10-18)27-22-12-8-7-11-21(22)25(28)30/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyMSXUHDJOLXBLBR-KRWDZBQOSA-N
XLogP5.03
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
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

3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407386
[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126410366
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408034
3-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126412889
3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406960
ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate
CID 126305936
3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410410
3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407956
3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294685
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126409607) is 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is CC[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is MSXUHDJOLXBLBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-3-17(2)33-23-14-13-20(29(31)32)15-19(23)16-26-28-24(18-9-5-4-6-10-18)27-22-12-8-7-11-21(22)25(28)30/h4-17H,3H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 442.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).