3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one

C23H15FN4O3 — CID 92961782

IUPAC3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C\c2ccc([N+](=O)[O-])cc2)n1/N=C\c1ccccc1F
InChIInChI=1S/C23H15FN4O3/c24-20-7-3-1-5-17(20)15-25-27-22(26-21-8-4-2-6-19(21)23(27)29)14-11-16-9-12-18(13-10-16)28(30)31/h1-15H/b14-11-,25-15-
InChIKeyJYIOYUIOTDDZHW-RVDMRPQDSA-N
MW414.40 g/mol
LogP4.50
Rot. Bonds5

About 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one

3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 92961782) has the molecular formula C23H15FN4O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID92961782
Molecular FormulaC23H15FN4O3
Molecular Weight414.40 g/mol
Exact Mass414.11
IUPAC Name3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C\c2ccc([N+](=O)[O-])cc2)n1/N=C\c1ccccc1F
InChIInChI=1S/C23H15FN4O3/c24-20-7-3-1-5-17(20)15-25-27-22(26-21-8-4-2-6-19(21)23(27)29)14-11-16-9-12-18(13-10-16)28(30)31/h1-15H/b14-11-,25-15-
InChIKeyJYIOYUIOTDDZHW-RVDMRPQDSA-N
XLogP4.50
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 3140396
3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130
[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126150630
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
CID 92522255
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
3-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126412889
[2,4-dibromo-6-[[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126153677
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-[(Z)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 6304404

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one (CID 92961782) is 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C\c2ccc([N+](=O)[O-])cc2)n1/N=C\c1ccccc1F.
What is the InChIKey of 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is JYIOYUIOTDDZHW-RVDMRPQDSA-N. The full InChI is InChI=1S/C23H15FN4O3/c24-20-7-3-1-5-17(20)15-25-27-22(26-21-8-4-2-6-19(21)23(27)29)14-11-16-9-12-18(13-10-16)28(30)31/h1-15H/b14-11-,25-15-.
What are the key properties of 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 414.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 92961782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).