3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one

C24H20N4O4 — CID 52915723

IUPAC3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H20N4O4/c1-2-5-23-26-22-7-4-3-6-21(22)24(29)27(23)25-16-17-8-12-19(13-9-17)32-20-14-10-18(11-15-20)28(30)31/h3-4,6-16H,2,5H2,1H3/b25-16+
InChIKeyPDQVXSLEVMUDAV-PCLIKHOPSA-N
MW428.45 g/mol
LogP4.93
Rot. Bonds7

About 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one

3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 52915723) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID52915723
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H20N4O4/c1-2-5-23-26-22-7-4-3-6-21(22)24(29)27(23)25-16-17-8-12-19(13-9-17)32-20-14-10-18(11-15-20)28(30)31/h3-4,6-16H,2,5H2,1H3/b25-16+
InChIKeyPDQVXSLEVMUDAV-PCLIKHOPSA-N
XLogP4.93
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 52915723) is 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is PDQVXSLEVMUDAV-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-2-5-23-26-22-7-4-3-6-21(22)24(29)27(23)25-16-17-8-12-19(13-9-17)32-20-14-10-18(11-15-20)28(30)31/h3-4,6-16H,2,5H2,1H3/b25-16+.
What are the key properties of 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one?
3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 428.45 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 52915723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).