3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one

C24H19N5O5 — CID 3901625

IUPAC3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
SMILESCC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIInChI=1S/C24H19N5O5/c1-16(17-7-3-2-4-8-17)27-34-15-23-26-21-10-6-5-9-20(21)24(31)28(23)25-14-18-13-19(29(32)33)11-12-22(18)30/h2-14,30H,15H2,1H3
InChIKeyPFBHRRFZYBILFE-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.83
Rot. Bonds7

About 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one

3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one (PubChem CID 3901625) has the molecular formula C24H19N5O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
PubChem CID3901625
Molecular FormulaC24H19N5O5
Molecular Weight457.45 g/mol
Exact Mass457.14
IUPAC Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one
SMILESCC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIInChI=1S/C24H19N5O5/c1-16(17-7-3-2-4-8-17)27-34-15-23-26-21-10-6-5-9-20(21)24(31)28(23)25-14-18-13-19(29(32)33)11-12-22(18)30/h2-14,30H,15H2,1H3
InChIKeyPFBHRRFZYBILFE-UHFFFAOYSA-N
XLogP3.83
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
The IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one (CID 3901625) is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
The canonical SMILES for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one is CC(=NOCc1nc2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O)c1ccccc1.
What is the InChIKey of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
The InChIKey is PFBHRRFZYBILFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5/c1-16(17-7-3-2-4-8-17)27-34-15-23-26-21-10-6-5-9-20(21)24(31)28(23)25-14-18-13-19(29(32)33)11-12-22(18)30/h2-14,30H,15H2,1H3.
What are the key properties of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one?
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one has a molecular weight of 457.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(1-phenylethylideneamino)oxymethyl]quinazolin-4-one is sourced from PubChem (CID 3901625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).