2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one

C27H30N2O2 — CID 54779009

IUPAC2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one
SMILESCC(C)COc1ccccc1C1(C)Nc2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H30N2O2/c1-20(2)19-31-25-16-10-8-14-23(25)27(3)28-24-15-9-7-13-22(24)26(30)29(27)18-17-21-11-5-4-6-12-21/h4-16,20,28H,17-19H2,1-3H3
InChIKeyXIVHPTLLTLJWLN-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.70
Rot. Bonds7

About 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one

2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one (PubChem CID 54779009) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one
PubChem CID54779009
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one
SMILESCC(C)COc1ccccc1C1(C)Nc2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H30N2O2/c1-20(2)19-31-25-16-10-8-14-23(25)27(3)28-24-15-9-7-13-22(24)26(30)29(27)18-17-21-11-5-4-6-12-21/h4-16,20,28H,17-19H2,1-3H3
InChIKeyXIVHPTLLTLJWLN-UHFFFAOYSA-N
XLogP5.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one?
The IUPAC name of 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one (CID 54779009) is 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one?
The canonical SMILES for 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one is CC(C)COc1ccccc1C1(C)Nc2ccccc2C(=O)N1CCc1ccccc1.
What is the InChIKey of 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one?
The InChIKey is XIVHPTLLTLJWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20(2)19-31-25-16-10-8-14-23(25)27(3)28-24-15-9-7-13-22(24)26(30)29(27)18-17-21-11-5-4-6-12-21/h4-16,20,28H,17-19H2,1-3H3.
What are the key properties of 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one?
2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one has a molecular weight of 414.55 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one is sourced from PubChem (CID 54779009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).