1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one

C25H17N3O4 — CID 141329882

IUPAC1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)C=Cc1ccccc1Oc1ncnc2ccccc12
InChIInChI=1S/C25H17N3O4/c29-21(15-11-18-9-13-20(14-10-18)28(30)31)16-12-19-5-1-4-8-24(19)32-25-22-6-2-3-7-23(22)26-17-27-25/h1-17H
InChIKeyJQVBYRGBDXCUIL-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.63
Rot. Bonds7

About 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one

1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one (PubChem CID 141329882) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one
PubChem CID141329882
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)C=Cc1ccccc1Oc1ncnc2ccccc12
InChIInChI=1S/C25H17N3O4/c29-21(15-11-18-9-13-20(14-10-18)28(30)31)16-12-19-5-1-4-8-24(19)32-25-22-6-2-3-7-23(22)26-17-27-25/h1-17H
InChIKeyJQVBYRGBDXCUIL-UHFFFAOYSA-N
XLogP5.63
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite
CID 175027496
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
[2-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126150630
2-quinazolin-4-yloxybenzoic acid
CID 61395473
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
4-(2-chlorophenoxy)quinazoline
CID 31538122
(E)-N-(2-naphthalen-1-yloxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94848384
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
4-[4-(2-nitrophenoxy)butoxy]quinazoline
CID 3790434
(E)-3-(4-nitrophenyl)-N-quinolin-3-ylprop-2-enamide
CID 5372765

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one (CID 141329882) is 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)C=Cc1ccccc1Oc1ncnc2ccccc12.
What is the InChIKey of 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one?
The InChIKey is JQVBYRGBDXCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c29-21(15-11-18-9-13-20(14-10-18)28(30)31)16-12-19-5-1-4-8-24(19)32-25-22-6-2-3-7-23(22)26-17-27-25/h1-17H.
What are the key properties of 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one?
1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one has a molecular weight of 423.43 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 141329882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).