3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one

C22H26N2O2 — CID 54780257

IUPAC3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccccc1C1Nc2ccccc2C(=O)N1CCCC
InChIInChI=1S/C22H26N2O2/c1-4-5-14-24-21(23-19-12-8-6-10-17(19)22(24)25)18-11-7-9-13-20(18)26-15-16(2)3/h6-13,21,23H,2,4-5,14-15H2,1,3H3
InChIKeyHUQFNHCLQQCBMV-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.01
Rot. Bonds7

About 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54780257) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54780257
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccccc1C1Nc2ccccc2C(=O)N1CCCC
InChIInChI=1S/C22H26N2O2/c1-4-5-14-24-21(23-19-12-8-6-10-17(19)22(24)25)18-11-7-9-13-20(18)26-15-16(2)3/h6-13,21,23H,2,4-5,14-15H2,1,3H3
InChIKeyHUQFNHCLQQCBMV-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54780257) is 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one is C=C(C)COc1ccccc1C1Nc2ccccc2C(=O)N1CCCC.
What is the InChIKey of 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is HUQFNHCLQQCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-5-14-24-21(23-19-12-8-6-10-17(19)22(24)25)18-11-7-9-13-20(18)26-15-16(2)3/h6-13,21,23H,2,4-5,14-15H2,1,3H3.
What are the key properties of 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 350.46 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).