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

C23H26N2O3 — CID 54780101

IUPAC2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C23H26N2O3/c1-16(2)15-28-18-11-9-17(10-12-18)22-24-21-8-4-3-7-20(21)23(26)25(22)14-19-6-5-13-27-19/h3-4,7-12,19,22,24H,1,5-6,13-15H2,2H3
InChIKeyNAQKMNSQOXPLPJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.39
Rot. Bonds6

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

2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 54780101) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
PubChem CID54780101
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C23H26N2O3/c1-16(2)15-28-18-11-9-17(10-12-18)22-24-21-8-4-3-7-20(21)23(26)25(22)14-19-6-5-13-27-19/h3-4,7-12,19,22,24H,1,5-6,13-15H2,2H3
InChIKeyNAQKMNSQOXPLPJ-UHFFFAOYSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 54780101) is 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is C=C(C)COc1ccc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is NAQKMNSQOXPLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16(2)15-28-18-11-9-17(10-12-18)22-24-21-8-4-3-7-20(21)23(26)25(22)14-19-6-5-13-27-19/h3-4,7-12,19,22,24H,1,5-6,13-15H2,2H3.
What are the key properties of 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?
2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 378.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).