2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one

C22H26N2O2 — CID 54780558

IUPAC2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
SMILESC=C(C)COc1ccc(C2(CC)Nc3ccccc3C(=O)N2CC)cc1
InChIInChI=1S/C22H26N2O2/c1-5-22(17-11-13-18(14-12-17)26-15-16(3)4)23-20-10-8-7-9-19(20)21(25)24(22)6-2/h7-14,23H,3,5-6,15H2,1-2,4H3
InChIKeyZGXJPRBWRDJLQI-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.79
Rot. Bonds6

About 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one

2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one (PubChem CID 54780558) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
PubChem CID54780558
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
SMILESC=C(C)COc1ccc(C2(CC)Nc3ccccc3C(=O)N2CC)cc1
InChIInChI=1S/C22H26N2O2/c1-5-22(17-11-13-18(14-12-17)26-15-16(3)4)23-20-10-8-7-9-19(20)21(25)24(22)6-2/h7-14,23H,3,5-6,15H2,1-2,4H3
InChIKeyZGXJPRBWRDJLQI-UHFFFAOYSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.79
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 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one (CID 54780558) is 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one is C=C(C)COc1ccc(C2(CC)Nc3ccccc3C(=O)N2CC)cc1.
What is the InChIKey of 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
The InChIKey is ZGXJPRBWRDJLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-5-22(17-11-13-18(14-12-17)26-15-16(3)4)23-20-10-8-7-9-19(20)21(25)24(22)6-2/h7-14,23H,3,5-6,15H2,1-2,4H3.
What are the key properties of 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one has a molecular weight of 350.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 54780558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).