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

C28H18N2O — CID 155527552

IUPAC3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H18N2O/c1-2-20-14-17-23(18-15-20)30-27(29-26-13-6-5-12-25(26)28(30)31)19-16-22-10-7-9-21-8-3-4-11-24(21)22/h1,3-19H/b19-16+
InChIKeyDNKZDMDTGMNMOO-KNTRCKAVSA-N
MW398.47 g/mol
LogP5.69
Rot. Bonds3

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

3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one (PubChem CID 155527552) has the molecular formula C28H18N2O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one
PubChem CID155527552
Molecular FormulaC28H18N2O
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H18N2O/c1-2-20-14-17-23(18-15-20)30-27(29-26-13-6-5-12-25(26)28(30)31)19-16-22-10-7-9-21-8-3-4-11-24(21)22/h1,3-19H/b19-16+
InChIKeyDNKZDMDTGMNMOO-KNTRCKAVSA-N
XLogP5.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-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

Related Compounds

3-(4-bromophenyl)-2-(2-naphthalen-1-ylethenyl)quinazolin-4-one
CID 554530
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
3-(4-hydroxyphenyl)-2-[(Z)-2-(2-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 135984240
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
3-(4-bromophenyl)-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 3700273
3-(4-chlorophenyl)-2-[(E)-2-(2-hydroxy-3-methylphenyl)ethenyl]quinazolin-4-one
CID 143457841
2-[2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2862994
3-(3,4-dimethoxyphenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966993
2-[2-[2-[2-(diethylamino)ethoxy]-3-hydroxyphenyl]ethenyl]-3-phenylquinazolin-4-one
CID 67229818
3-(4-methylphenyl)-2-[2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 2870120
2-[2-(4-ethylphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2957556
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one?
The IUPAC name of 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one (CID 155527552) is 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one is C#Cc1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one?
The InChIKey is DNKZDMDTGMNMOO-KNTRCKAVSA-N. The full InChI is InChI=1S/C28H18N2O/c1-2-20-14-17-23(18-15-20)30-27(29-26-13-6-5-12-25(26)28(30)31)19-16-22-10-7-9-21-8-3-4-11-24(21)22/h1,3-19H/b19-16+.
What are the key properties of 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one?
3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one has a molecular weight of 398.47 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-2-[(E)-2-naphthalen-1-ylethenyl]quinazolin-4-one is sourced from PubChem (CID 155527552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).