3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one

C22H18N4O6 — CID 155808611

IUPAC3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESC/C(=N\N1C(=O)c2ccccc2NC1c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O
InChIInChI=1S/C22H18N4O6/c1-12-11-18(27)19(22(29)32-12)13(2)24-25-20(15-8-4-6-10-17(15)26(30)31)23-16-9-5-3-7-14(16)21(25)28/h3-11,20,23,27H,1-2H3/b24-13+
InChIKeyJXNUBVOOXBZTDH-ZMOGYAJESA-N
MW434.41 g/mol
LogP3.55
Rot. Bonds4

About 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one

3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 155808611) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID155808611
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESC/C(=N\N1C(=O)c2ccccc2NC1c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O
InChIInChI=1S/C22H18N4O6/c1-12-11-18(27)19(22(29)32-12)13(2)24-25-20(15-8-4-6-10-17(15)26(30)31)23-16-9-5-3-7-14(16)21(25)28/h3-11,20,23,27H,1-2H3/b24-13+
InChIKeyJXNUBVOOXBZTDH-ZMOGYAJESA-N
XLogP3.55
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 155808611) is 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is C/C(=N\N1C(=O)c2ccccc2NC1c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is JXNUBVOOXBZTDH-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18N4O6/c1-12-11-18(27)19(22(29)32-12)13(2)24-25-20(15-8-4-6-10-17(15)26(30)31)23-16-9-5-3-7-14(16)21(25)28/h3-11,20,23,27H,1-2H3/b24-13+.
What are the key properties of 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one?
3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 434.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 155808611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).