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

C24H15N3O3 — CID 77461240

IUPAC3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+
InChIKeyXWICYONKRAKFAQ-OUKQBFOZSA-N
MW393.40 g/mol
LogP4.13
Rot. Bonds4

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

3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 77461240) has the molecular formula C24H15N3O3 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID77461240
Molecular FormulaC24H15N3O3
Molecular Weight393.40 g/mol
Exact Mass393.11
IUPAC Name3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+
InChIKeyXWICYONKRAKFAQ-OUKQBFOZSA-N
XLogP4.13
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 77461240) is 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is XWICYONKRAKFAQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+.
What are the key properties of 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 77461240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).