N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide

C31H22N4O2 — CID 155517569

IUPACN-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H22N4O2/c1-21-7-2-3-10-26(21)30(36)33-24-8-6-9-25(19-24)35-29(18-17-22-13-15-23(20-32)16-14-22)34-28-12-5-4-11-27(28)31(35)37/h2-19H,1H3,(H,33,36)/b18-17+
InChIKeyVFGNGNFFBHRBNN-ISLYRVAYSA-N
MW482.54 g/mol
LogP5.99
Rot. Bonds5

About N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide

N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide (PubChem CID 155517569) has the molecular formula C31H22N4O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide
PubChem CID155517569
Molecular FormulaC31H22N4O2
Molecular Weight482.54 g/mol
Exact Mass482.17
IUPAC NameN-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H22N4O2/c1-21-7-2-3-10-26(21)30(36)33-24-8-6-9-25(19-24)35-29(18-17-22-13-15-23(20-32)16-14-22)34-28-12-5-4-11-27(28)31(35)37/h2-19H,1H3,(H,33,36)/b18-17+
InChIKeyVFGNGNFFBHRBNN-ISLYRVAYSA-N
XLogP5.99
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide (CID 155517569) is N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide?
The InChIKey is VFGNGNFFBHRBNN-ISLYRVAYSA-N. The full InChI is InChI=1S/C31H22N4O2/c1-21-7-2-3-10-26(21)30(36)33-24-8-6-9-25(19-24)35-29(18-17-22-13-15-23(20-32)16-14-22)34-28-12-5-4-11-27(28)31(35)37/h2-19H,1H3,(H,33,36)/b18-17+.
What are the key properties of N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide?
N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide has a molecular weight of 482.54 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 155517569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).