2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one

C17H14N2O — CID 135455083

IUPAC2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C17H14N2O/c1-12-5-4-6-13(11-12)9-10-16-18-15-8-3-2-7-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b10-9+
InChIKeyBLVJYZMMPDHHHO-MDZDMXLPSA-N
MW262.31 g/mol
LogP3.40
Rot. Bonds2

About 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one

2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135455083) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID135455083
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one
SMILESCc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C17H14N2O/c1-12-5-4-6-13(11-12)9-10-16-18-15-8-3-2-7-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b10-9+
InChIKeyBLVJYZMMPDHHHO-MDZDMXLPSA-N
XLogP3.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one (CID 135455083) is 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one is Cc1cccc(/C=C/c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is BLVJYZMMPDHHHO-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H14N2O/c1-12-5-4-6-13(11-12)9-10-16-18-15-8-3-2-7-14(15)17(20)19-16/h2-11H,1H3,(H,18,19,20)/b10-9+.
What are the key properties of 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 262.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methylphenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135455083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).