3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C25H16N2O3 — CID 78323068

IUPAC3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESC#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+
InChIKeyWFDJIIYWQKNANN-CCEZHUSRSA-N
MW392.41 g/mol
LogP4.24
Rot. Bonds4

About 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 78323068) has the molecular formula C25H16N2O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID78323068
Molecular FormulaC25H16N2O3
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC Name3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESC#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+
InChIKeyWFDJIIYWQKNANN-CCEZHUSRSA-N
XLogP4.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 78323068) is 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is C#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is WFDJIIYWQKNANN-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+.
What are the key properties of 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 392.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 78323068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).