3-benzhydryl-2-methyl-7-phenylquinazolin-4-one

C28H22N2O — CID 58186997

IUPAC3-benzhydryl-2-methyl-7-phenylquinazolin-4-one
SMILESCc1nc2cc(-c3ccccc3)ccc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N2O/c1-20-29-26-19-24(21-11-5-2-6-12-21)17-18-25(26)28(31)30(20)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19,27H,1H3
InChIKeyBPUAAIIIBVGDBN-UHFFFAOYSA-N
MW402.50 g/mol
LogP6.01
Rot. Bonds4

About 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one

3-benzhydryl-2-methyl-7-phenylquinazolin-4-one (PubChem CID 58186997) has the molecular formula C28H22N2O and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-benzhydryl-2-methyl-7-phenylquinazolin-4-one
PubChem CID58186997
Molecular FormulaC28H22N2O
Molecular Weight402.50 g/mol
Exact Mass402.17
IUPAC Name3-benzhydryl-2-methyl-7-phenylquinazolin-4-one
SMILESCc1nc2cc(-c3ccccc3)ccc2c(=O)n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N2O/c1-20-29-26-19-24(21-11-5-2-6-12-21)17-18-25(26)28(31)30(20)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19,27H,1H3
InChIKeyBPUAAIIIBVGDBN-UHFFFAOYSA-N
XLogP6.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one?
The IUPAC name of 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one (CID 58186997) is 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one.
What is the SMILES notation for 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one?
The canonical SMILES for 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one is Cc1nc2cc(-c3ccccc3)ccc2c(=O)n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one?
The InChIKey is BPUAAIIIBVGDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O/c1-20-29-26-19-24(21-11-5-2-6-12-21)17-18-25(26)28(31)30(20)27(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19,27H,1H3.
What are the key properties of 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one?
3-benzhydryl-2-methyl-7-phenylquinazolin-4-one has a molecular weight of 402.50 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-methyl-7-phenylquinazolin-4-one is sourced from PubChem (CID 58186997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).