[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

C23H16N4O5 — CID 126411584

IUPAC[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H16N4O5/c1-15(28)32-21-17(10-7-13-20(21)27(30)31)14-24-26-22(16-8-3-2-4-9-16)25-19-12-6-5-11-18(19)23(26)29/h2-14H,1H3
InChIKeySODZVTCEXRAHFO-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.78
Rot. Bonds5

About [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (PubChem CID 126411584) has the molecular formula C23H16N4O5 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
PubChem CID126411584
Molecular FormulaC23H16N4O5
Molecular Weight428.40 g/mol
Exact Mass428.11
IUPAC Name[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H16N4O5/c1-15(28)32-21-17(10-7-13-20(21)27(30)31)14-24-26-22(16-8-3-2-4-9-16)25-19-12-6-5-11-18(19)23(26)29/h2-14H,1H3
InChIKeySODZVTCEXRAHFO-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-[(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] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126413416
[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126410366
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406178
[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
CID 126292959
[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126405316
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126406959
3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294685
[2-[[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-nitrobenzoate
CID 126130782
[4-bromo-2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
CID 126281668
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292231

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (CID 126411584) is [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is CC(=O)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The InChIKey is SODZVTCEXRAHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5/c1-15(28)32-21-17(10-7-13-20(21)27(30)31)14-24-26-22(16-8-3-2-4-9-16)25-19-12-6-5-11-18(19)23(26)29/h2-14H,1H3.
What are the key properties of [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
[2-nitro-6-[(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 [2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 126411584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).