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

C25H22N4O4 — CID 126407386

IUPAC3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O4/c1-3-17(2)33-23-14-13-18(15-22(23)29(31)32)16-26-28-24(19-9-5-4-6-10-19)27-21-12-8-7-11-20(21)25(28)30/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyGQPXVPPTFIXUSW-KRWDZBQOSA-N
MW442.48 g/mol
LogP5.03
Rot. Bonds7

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

3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407386) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126407386
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O4/c1-3-17(2)33-23-14-13-18(15-22(23)29(31)32)16-26-28-24(19-9-5-4-6-10-19)27-21-12-8-7-11-20(21)25(28)30/h4-17H,3H2,1-2H3/t17-/m0/s1
InChIKeyGQPXVPPTFIXUSW-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

methyl (2S)-2-[2-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126411426
3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126282036
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409607
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126307441
3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126292853
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408034
3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410410
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126318642
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126301736
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407386) is 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is CC[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is GQPXVPPTFIXUSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-3-17(2)33-23-14-13-18(15-22(23)29(31)32)16-26-28-24(19-9-5-4-6-10-19)27-21-12-8-7-11-20(21)25(28)30/h4-17H,3H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(2S)-butan-2-yl]oxy-3-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-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126407386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).