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

C22H16N4O4 — CID 52915605

IUPAC2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H16N4O4/c1-15-24-21-5-3-2-4-20(21)22(27)25(15)23-14-16-6-10-18(11-7-16)30-19-12-8-17(9-13-19)26(28)29/h2-14H,1H3/b23-14+
InChIKeySBLBYRMXWTVQCX-OEAKJJBVSA-N
MW400.39 g/mol
LogP4.29
Rot. Bonds5

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

2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 52915605) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID52915605
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H16N4O4/c1-15-24-21-5-3-2-4-20(21)22(27)25(15)23-14-16-6-10-18(11-7-16)30-19-12-8-17(9-13-19)26(28)29/h2-14H,1H3/b23-14+
InChIKeySBLBYRMXWTVQCX-OEAKJJBVSA-N
XLogP4.29
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.29
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 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one (CID 52915605) is 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is SBLBYRMXWTVQCX-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-15-24-21-5-3-2-4-20(21)22(27)25(15)23-14-16-6-10-18(11-7-16)30-19-12-8-17(9-13-19)26(28)29/h2-14H,1H3/b23-14+.
What are the key properties of 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one?
2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 400.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 52915605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).