3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one

C23H28N2O2 — CID 54780126

IUPAC3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
SMILESC=C(C)COc1ccc(C2(C)Nc3ccccc3C(=O)N2CCCC)cc1
InChIInChI=1S/C23H28N2O2/c1-5-6-15-25-22(26)20-9-7-8-10-21(20)24-23(25,4)18-11-13-19(14-12-18)27-16-17(2)3/h7-14,24H,2,5-6,15-16H2,1,3-4H3
InChIKeyLMNWZBHXBALWEQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.18
Rot. Bonds7

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

3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one (PubChem CID 54780126) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
PubChem CID54780126
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
SMILESC=C(C)COc1ccc(C2(C)Nc3ccccc3C(=O)N2CCCC)cc1
InChIInChI=1S/C23H28N2O2/c1-5-6-15-25-22(26)20-9-7-8-10-21(20)24-23(25,4)18-11-13-19(14-12-18)27-16-17(2)3/h7-14,24H,2,5-6,15-16H2,1,3-4H3
InChIKeyLMNWZBHXBALWEQ-UHFFFAOYSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778476
2-ethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-3-propyl-1H-quinazolin-4-one
CID 54780551
3-(3-methoxypropyl)-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54778314
3-butyl-2-methyl-2-(4-methylphenyl)-1H-quinazolin-4-one
CID 54778482
2,3-diethyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
CID 54780558
2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779617
3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one
CID 54780173
3-(3-methoxypropyl)-2-methyl-2-[4-(2-methylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54778341
2-(4-butoxyphenyl)-3-(furan-2-ylmethyl)-2-methyl-1H-quinazolin-4-one
CID 54779726
3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54780494
2-methyl-3-(2-phenylethyl)-2-(4-phenylmethoxyphenyl)-1H-quinazolin-4-one
CID 54780145
3-butan-2-yl-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779182

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one (CID 54780126) is 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one is C=C(C)COc1ccc(C2(C)Nc3ccccc3C(=O)N2CCCC)cc1.
What is the InChIKey of 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
The InChIKey is LMNWZBHXBALWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-5-6-15-25-22(26)20-9-7-8-10-21(20)24-23(25,4)18-11-13-19(14-12-18)27-16-17(2)3/h7-14,24H,2,5-6,15-16H2,1,3-4H3.
What are the key properties of 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one?
3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one has a molecular weight of 364.49 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 54780126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).