[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

C23H16N4O5 — CID 126410366

IUPAC[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H16N4O5/c1-15(28)32-21-12-11-18(27(30)31)13-17(21)14-24-26-22(16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23(26)29/h2-14H,1H3
InChIKeyPLXYCJXXRUWTNA-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.78
Rot. Bonds5

About [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (PubChem CID 126410366) has the molecular formula C23H16N4O5 and a molecular weight of 428.40 g/mol. Its IUPAC name is [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
PubChem CID126410366
Molecular FormulaC23H16N4O5
Molecular Weight428.40 g/mol
Exact Mass428.11
IUPAC Name[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H16N4O5/c1-15(28)32-21-12-11-18(27(30)31)13-17(21)14-24-26-22(16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23(26)29/h2-14H,1H3
InChIKeyPLXYCJXXRUWTNA-UHFFFAOYSA-N
XLogP3.78
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409607
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
3-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126412889
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
N-(4-chlorophenyl)-2-[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126413040
3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406960
[4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126135591
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126138740
[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126406959
[2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126143704
[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126405316

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (CID 126410366) is [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The InChIKey is PLXYCJXXRUWTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5/c1-15(28)32-21-12-11-18(27(30)31)13-17(21)14-24-26-22(16-7-3-2-4-8-16)25-20-10-6-5-9-19(20)23(26)29/h2-14H,1H3.
What are the key properties of [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate has a molecular weight of 428.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 126410366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).