(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one

C31H28N2O2 — CID 126175982

IUPAC(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
SMILESC=CCOc1ccccc1[C@@H]1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C31H28N2O2/c1-3-21-35-29-16-10-8-14-27(29)30-32(22-24-11-5-4-6-12-24)28-15-9-7-13-26(28)31(34)33(30)25-19-17-23(2)18-20-25/h3-20,30H,1,21-22H2,2H3/t30-/m1/s1
InChIKeyYIYKOQRVAJCMLA-SSEXGKCCSA-N
MW460.58 g/mol
LogP6.93
Rot. Bonds7

About (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one

(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one (PubChem CID 126175982) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
PubChem CID126175982
Molecular FormulaC31H28N2O2
Molecular Weight460.58 g/mol
Exact Mass460.22
IUPAC Name(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
SMILESC=CCOc1ccccc1[C@@H]1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C31H28N2O2/c1-3-21-35-29-16-10-8-14-27(29)30-32(22-24-11-5-4-6-12-24)28-15-9-7-13-26(28)31(34)33(30)25-19-17-23(2)18-20-25/h3-20,30H,1,21-22H2,2H3/t30-/m1/s1
InChIKeyYIYKOQRVAJCMLA-SSEXGKCCSA-N
XLogP6.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one?
The IUPAC name of (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one (CID 126175982) is (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one.
What is the SMILES notation for (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one?
The canonical SMILES for (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one is C=CCOc1ccccc1[C@@H]1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1.
What is the InChIKey of (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one?
The InChIKey is YIYKOQRVAJCMLA-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H28N2O2/c1-3-21-35-29-16-10-8-14-27(29)30-32(22-24-11-5-4-6-12-24)28-15-9-7-13-26(28)31(34)33(30)25-19-17-23(2)18-20-25/h3-20,30H,1,21-22H2,2H3/t30-/m1/s1.
What are the key properties of (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one?
(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one has a molecular weight of 460.58 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one is sourced from PubChem (CID 126175982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).