2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one

C26H17N3O3 — CID 5366941

IUPAC2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H17N3O3/c30-26-23-10-3-4-11-24(23)27-25(28(26)20-13-15-21(16-14-20)29(31)32)17-12-19-8-5-7-18-6-1-2-9-22(18)19/h1-17H/b17-12+
InChIKeyAMEIRTSHMPUIGO-SFQUDFHCSA-N
MW419.44 g/mol
LogP5.62
Rot. Bonds4

About 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one

2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 5366941) has the molecular formula C26H17N3O3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID5366941
Molecular FormulaC26H17N3O3
Molecular Weight419.44 g/mol
Exact Mass419.13
IUPAC Name2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H17N3O3/c30-26-23-10-3-4-11-24(23)27-25(28(26)20-13-15-21(16-14-20)29(31)32)17-12-19-8-5-7-18-6-1-2-9-22(18)19/h1-17H/b17-12+
InChIKeyAMEIRTSHMPUIGO-SFQUDFHCSA-N
XLogP5.62
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

6-(N,N-dimethylamino)-2-(naphthalene-1-yl)-4-quinazolinone
CID 135659022
2-[2-(1-naphthyl)vinyl]-4(3H)-quinazolinone
CID 135405777
2-Methyl-3-(4-nitrophenyl)quinazolin-4-one
CID 63708
2-naphthalen-1-yl-6-piperidin-1-yl-3H-quinazolin-4-one
CID 136272157
Naphtho[1',2',3':4,5]quino[2,1-b]quinazoline-5,10-dione
CID 89649
4(3H)-Quinazolinone, 2-(fluoromethyl)-3-(2-methylphenyl)-6-nitro-
CID 63792
2-(4-Nitro-phenyl)-3-m-tolyl-3H-quinazolin-4-one
CID 1415832
2-(4-Nitro-phenyl)-3-o-tolyl-3H-quinazolin-4-one
CID 1419810
2-((1E)-2-naphthylvinyl)-3-(4-methylphenyl)-3-hydroquinazolin-4-one
CID 5749841
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-4-nitrobenzamide
CID 7294906
3-(2-Chlorophenyl)-2-[(1E)-2-(naphthalen-1-YL)ethenyl]-3,4-dihydroquinazolin-4-one
CID 16034066
6-(diethylamino)-2-naphthalen-1-yl-3H-quinazolin-4-one
CID 137028486

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one (CID 5366941) is 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is AMEIRTSHMPUIGO-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H17N3O3/c30-26-23-10-3-4-11-24(23)27-25(28(26)20-13-15-21(16-14-20)29(31)32)17-12-19-8-5-7-18-6-1-2-9-22(18)19/h1-17H/b17-12+.
What are the key properties of 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one?
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 419.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 5366941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).