2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one

C22H15N3O4 — CID 135438753

IUPAC2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O4/c26-18-11-8-15(9-12-18)10-13-21-23-20-7-2-1-6-19(20)22(27)24(21)16-4-3-5-17(14-16)25(28)29/h1-14,26H/b13-10+
InChIKeyGUIBKBLOJUUBCT-JLHYYAGUSA-N
MW385.38 g/mol
LogP4.17
Rot. Bonds4

About 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one

2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one (PubChem CID 135438753) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
PubChem CID135438753
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O4/c26-18-11-8-15(9-12-18)10-13-21-23-20-7-2-1-6-19(20)22(27)24(21)16-4-3-5-17(14-16)25(28)29/h1-14,26H/b13-10+
InChIKeyGUIBKBLOJUUBCT-JLHYYAGUSA-N
XLogP4.17
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one (CID 135438753) is 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
The InChIKey is GUIBKBLOJUUBCT-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-18-11-8-15(9-12-18)10-13-21-23-20-7-2-1-6-19(20)22(27)24(21)16-4-3-5-17(14-16)25(28)29/h1-14,26H/b13-10+.
What are the key properties of 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one?
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one has a molecular weight of 385.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-(3-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 135438753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).