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

C24H15F3N2O3 — CID 45419729

IUPAC4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)17-5-3-4-15(14-17)8-13-21-28-20-7-2-1-6-19(20)22(30)29(21)18-11-9-16(10-12-18)23(31)32/h1-14H,(H,31,32)/b13-8+
InChIKeyJEMKIWNHLLSANA-MDWZMJQESA-N
MW436.39 g/mol
LogP5.27
Rot. Bonds4

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

4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid (PubChem CID 45419729) has the molecular formula C24H15F3N2O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid
PubChem CID45419729
Molecular FormulaC24H15F3N2O3
Molecular Weight436.39 g/mol
Exact Mass436.10
IUPAC Name4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)17-5-3-4-15(14-17)8-13-21-28-20-7-2-1-6-19(20)22(30)29(21)18-11-9-16(10-12-18)23(31)32/h1-14H,(H,31,32)/b13-8+
InChIKeyJEMKIWNHLLSANA-MDWZMJQESA-N
XLogP5.27
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-Oxo-11H-pyrido(2,1-b)quinazoline-2-carboxylic acid
CID 68830
(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
3-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 5765355
4-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoic acid
CID 777101
(E)-3-(2-(4-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid
CID 5738340
(E)-4-(2-(3-Nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic Acid
CID 5821835
(E)-4-(6-iodo-2-(4-nitrostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid
CID 5740092
11H-Pyrido(2,1-b)quinazoline-2-carboxylic acid, 8-methyl-11-oxo-
CID 3052354
11H-Pyrido(2,1-b)quinazoline-2-carboxylic acid, 8-(1-methylethyl)-11-oxo-
CID 3052355
4-(4-Oxo-3,4-dihydroquinazolin-3-yl)benzoic acid
CID 696653
4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoic acid
CID 919994

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid?
The IUPAC name of 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid (CID 45419729) is 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid is O=C(O)c1ccc(-n2c(/C=C/c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid?
The InChIKey is JEMKIWNHLLSANA-MDWZMJQESA-N. The full InChI is InChI=1S/C24H15F3N2O3/c25-24(26,27)17-5-3-4-15(14-17)8-13-21-28-20-7-2-1-6-19(20)22(30)29(21)18-11-9-16(10-12-18)23(31)32/h1-14H,(H,31,32)/b13-8+.
What are the key properties of 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid?
4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid has a molecular weight of 436.39 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-3-yl]benzoic acid is sourced from PubChem (CID 45419729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).