3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one

C22H16N4O5 — CID 1421399

IUPAC3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C22H16N4O5/c27-20-11-10-16(26(29)30)12-15(20)13-23-25-21(14-31-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,27H,14H2
InChIKeyNFEOIQXNGDXRIF-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.47
Rot. Bonds6

About 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one

3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (PubChem CID 1421399) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
PubChem CID1421399
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(COc2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C22H16N4O5/c27-20-11-10-16(26(29)30)12-15(20)13-23-25-21(14-31-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,27H,14H2
InChIKeyNFEOIQXNGDXRIF-UHFFFAOYSA-N
XLogP3.47
TPSA119.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (CID 1421399) is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is O=c1c2ccccc2nc(COc2ccccc2)n1N=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The InChIKey is NFEOIQXNGDXRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-20-11-10-16(26(29)30)12-15(20)13-23-25-21(14-31-17-6-2-1-3-7-17)24-19-9-5-4-8-18(19)22(25)28/h1-13,27H,14H2.
What are the key properties of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one has a molecular weight of 416.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is sourced from PubChem (CID 1421399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).