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

C25H24N2O2 — CID 54780093

IUPAC3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H24N2O2/c1-18(2)17-29-21-14-12-20(13-15-21)24-26-23-11-7-6-10-22(23)25(28)27(24)16-19-8-4-3-5-9-19/h3-15,24,26H,1,16-17H2,2H3
InChIKeyQQBCULHJKWHQMX-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.41
Rot. Bonds6

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

3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54780093) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54780093
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H24N2O2/c1-18(2)17-29-21-14-12-20(13-15-21)24-26-23-11-7-6-10-22(23)25(28)27(24)16-19-8-4-3-5-9-19/h3-15,24,26H,1,16-17H2,2H3
InChIKeyQQBCULHJKWHQMX-UHFFFAOYSA-N
XLogP5.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.41
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

2-[4-[(2S)-3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006605
3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779649
2-[4-[3-[(4-methylphenyl)methyl]-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 17478602
(2S)-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41064218
2-[4-(2-methylprop-2-enoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54780101
3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one
CID 58895109
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9006783
3-butyl-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780065
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006782
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
3-benzyl-2-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779605
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54780093) is 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one is C=C(C)COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is QQBCULHJKWHQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-18(2)17-29-21-14-12-20(13-15-21)24-26-23-11-7-6-10-22(23)25(28)27(24)16-19-8-4-3-5-9-19/h3-15,24,26H,1,16-17H2,2H3.
What are the key properties of 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 384.48 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).