4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid

C17H12N2O3 — CID 135681222

IUPAC4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H12N2O3/c20-16-13-3-1-2-4-14(13)18-15(19-16)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,21,22)(H,18,19,20)/b10-7+
InChIKeyLWFCEZSZZKPWEB-JXMROGBWSA-N
MW292.29 g/mol
LogP2.79
Rot. Bonds3

About 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid

4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid (PubChem CID 135681222) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
PubChem CID135681222
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H12N2O3/c20-16-13-3-1-2-4-14(13)18-15(19-16)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,21,22)(H,18,19,20)/b10-7+
InChIKeyLWFCEZSZZKPWEB-JXMROGBWSA-N
XLogP2.79
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid
CID 135449434
4(3H)-Quinazolinone, 2-(2-hydroxyphenyl)-
CID 135458774
Tankyrase-IN-2
CID 136236981
Benzoic acid, 2,2'-[1,4-phenylenebis(carbonylimino)]bis-
CID 1069143
6-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-8-methyl-3H-quinazolin-4-one
CID 136236998
Benzoic acid, o-(2-methyl-3-(4(3H)-quinazolinonyl)), methyl ester
CID 16175
(E)-3-(2-(4-Cyanostyryl)-4-Oxoquinazolin-3(4h)-Yl)benzoic Acid
CID 77461240
3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
CID 78323068
2-(3-hydroxyphenyl)quinazolin-4(3H)-one
CID 135567246
3-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 5765355
2-(Chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
CID 135510268
methyl 4-[(E)-2-(4-oxo-1H-quinazolin-2-yl)ethenyl]benzoate
CID 135681156

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid (CID 135681222) is 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid?
The InChIKey is LWFCEZSZZKPWEB-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12N2O3/c20-16-13-3-1-2-4-14(13)18-15(19-16)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,21,22)(H,18,19,20)/b10-7+.
What are the key properties of 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 135681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).