3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one

C31H30N2O2 — CID 54780494

IUPAC3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
SMILESCC1(c2ccc(OCCCc3ccccc3)cc2)Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H30N2O2/c1-31(26-18-20-27(21-19-26)35-22-10-15-24-11-4-2-5-12-24)32-29-17-9-8-16-28(29)30(34)33(31)23-25-13-6-3-7-14-25/h2-9,11-14,16-21,32H,10,15,22-23H2,1H3
InChIKeyKNPSXJGDDHVIDA-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.64
Rot. Bonds8

About 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one

3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one (PubChem CID 54780494) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
PubChem CID54780494
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
SMILESCC1(c2ccc(OCCCc3ccccc3)cc2)Nc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C31H30N2O2/c1-31(26-18-20-27(21-19-26)35-22-10-15-24-11-4-2-5-12-24)32-29-17-9-8-16-28(29)30(34)33(31)23-25-13-6-3-7-14-25/h2-9,11-14,16-21,32H,10,15,22-23H2,1H3
InChIKeyKNPSXJGDDHVIDA-UHFFFAOYSA-N
XLogP6.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one (CID 54780494) is 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one is CC1(c2ccc(OCCCc3ccccc3)cc2)Nc2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one?
The InChIKey is KNPSXJGDDHVIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-31(26-18-20-27(21-19-26)35-22-10-15-24-11-4-2-5-12-24)32-29-17-9-8-16-28(29)30(34)33(31)23-25-13-6-3-7-14-25/h2-9,11-14,16-21,32H,10,15,22-23H2,1H3.
What are the key properties of 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one?
3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one has a molecular weight of 462.59 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 54780494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).