(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one

C32H32N2O2 — CID 126172204

IUPAC(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C32H32N2O2/c1-23(2)22-36-28-19-15-26(16-20-28)31-33(21-25-9-5-4-6-10-25)30-12-8-7-11-29(30)32(35)34(31)27-17-13-24(3)14-18-27/h4-20,23,31H,21-22H2,1-3H3/t31-/m0/s1
InChIKeyAYEBRSPGRTYEPP-HKBQPEDESA-N
MW476.62 g/mol
LogP7.40
Rot. Bonds7

About (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one

(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one (PubChem CID 126172204) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
PubChem CID126172204
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C32H32N2O2/c1-23(2)22-36-28-19-15-26(16-20-28)31-33(21-25-9-5-4-6-10-25)30-12-8-7-11-29(30)32(35)34(31)27-17-13-24(3)14-18-27/h4-20,23,31H,21-22H2,1-3H3/t31-/m0/s1
InChIKeyAYEBRSPGRTYEPP-HKBQPEDESA-N
XLogP7.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
CID 126185855
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
CID 126176054
[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
CID 126187977
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126174635
methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
CID 126174117
(2R)-1-benzyl-2-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126183550
N-benzyl-2-[4-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126358405
(2S)-1-benzyl-2-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126182026
(2S)-1-benzyl-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126345823
(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
CID 126175982
(2R)-1-benzyl-2-(3,4-dichlorophenyl)-3-phenyl-2H-quinazolin-4-one
CID 126346502
(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-1-(4-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671886

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one?
The IUPAC name of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one (CID 126172204) is (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one.
What is the SMILES notation for (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one?
The canonical SMILES for (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one is Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one?
The InChIKey is AYEBRSPGRTYEPP-HKBQPEDESA-N. The full InChI is InChI=1S/C32H32N2O2/c1-23(2)22-36-28-19-15-26(16-20-28)31-33(21-25-9-5-4-6-10-25)30-12-8-7-11-29(30)32(35)34(31)27-17-13-24(3)14-18-27/h4-20,23,31H,21-22H2,1-3H3/t31-/m0/s1.
What are the key properties of (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one?
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one has a molecular weight of 476.62 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one is sourced from PubChem (CID 126172204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).