3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid

C20H15N3O3 — CID 36979873

IUPAC3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESN#Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2CCC(=O)O)c1
InChIInChI=1S/C20H15N3O3/c21-13-15-5-3-4-14(12-15)8-9-18-22-17-7-2-1-6-16(17)20(26)23(18)11-10-19(24)25/h1-9,12H,10-11H2,(H,24,25)/b9-8+
InChIKeyXTOBCUOMQXVHFP-CMDGGOBGSA-N
MW345.36 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid

3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid (PubChem CID 36979873) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
PubChem CID36979873
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
SMILESN#Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2CCC(=O)O)c1
InChIInChI=1S/C20H15N3O3/c21-13-15-5-3-4-14(12-15)8-9-18-22-17-7-2-1-6-16(17)20(26)23(18)11-10-19(24)25/h1-9,12H,10-11H2,(H,24,25)/b9-8+
InChIKeyXTOBCUOMQXVHFP-CMDGGOBGSA-N
XLogP2.91
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 43062134
3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
3-[2-[(Z)-2-(2-methylpyrazol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 97449963
3-[2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 36979871
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
3-ethyl-2-[(Z)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 7334704
3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 3140396
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide
CID 172991854
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one
CID 138858437
bis(3-(4-oxo-2-phenylquinazolin-3-yl)propanoic acid);piperazine
CID 3053641
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid (CID 36979873) is 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid is N#Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
The InChIKey is XTOBCUOMQXVHFP-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15N3O3/c21-13-15-5-3-4-14(12-15)8-9-18-22-17-7-2-1-6-16(17)20(26)23(18)11-10-19(24)25/h1-9,12H,10-11H2,(H,24,25)/b9-8+.
What are the key properties of 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid?
3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid has a molecular weight of 345.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 36979873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).