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

C27H18N4O4 — CID 52915364

IUPAC3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H18N4O4/c32-27-24-8-4-5-9-25(24)29-26(20-6-2-1-3-7-20)30(27)28-18-19-10-14-22(15-11-19)35-23-16-12-21(13-17-23)31(33)34/h1-18H/b28-18+
InChIKeyUXGGFSGTVJHKCV-MTDXEUNCSA-N
MW462.47 g/mol
LogP5.65
Rot. Bonds6

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

3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 52915364) has the molecular formula C27H18N4O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID52915364
Molecular FormulaC27H18N4O4
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC Name3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H18N4O4/c32-27-24-8-4-5-9-25(24)29-26(20-6-2-1-3-7-20)30(27)28-18-19-10-14-22(15-11-19)35-23-16-12-21(13-17-23)31(33)34/h1-18H/b28-18+
InChIKeyUXGGFSGTVJHKCV-MTDXEUNCSA-N
XLogP5.65
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.65
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-phenylquinazolin-4-one?
The IUPAC name of 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 52915364) is 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is UXGGFSGTVJHKCV-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H18N4O4/c32-27-24-8-4-5-9-25(24)29-26(20-6-2-1-3-7-20)30(27)28-18-19-10-14-22(15-11-19)35-23-16-12-21(13-17-23)31(33)34/h1-18H/b28-18+.
What are the key properties of 3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[(E)-[4-(4-nitrophenoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 462.47 g/mol, XLogP of 5.65, 6 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-phenylquinazolin-4-one is sourced from PubChem (CID 52915364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).