methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate

C31H28N2O4 — CID 126176054

IUPACmethyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2O4/c1-22-12-16-25(17-13-22)33-30(24-14-18-26(19-15-24)37-21-29(34)36-2)32(20-23-8-4-3-5-9-23)28-11-7-6-10-27(28)31(33)35/h3-19,30H,20-21H2,1-2H3/t30-/m0/s1
InChIKeyZWPIYJBSRSDGJL-PMERELPUSA-N
MW492.58 g/mol
LogP5.91
Rot. Bonds7

About methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate

methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate (PubChem CID 126176054) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
PubChem CID126176054
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Namemethyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2O4/c1-22-12-16-25(17-13-22)33-30(24-14-18-26(19-15-24)37-21-29(34)36-2)32(20-23-8-4-3-5-9-23)28-11-7-6-10-27(28)31(33)35/h3-19,30H,20-21H2,1-2H3/t30-/m0/s1
InChIKeyZWPIYJBSRSDGJL-PMERELPUSA-N
XLogP5.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
CID 126174117
(2S)-1-benzyl-3-(4-methylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
N-benzyl-2-[4-[(2R)-1-benzyl-4-oxo-3-phenyl-2H-quinazolin-2-yl]phenoxy]acetamide
CID 126358405
[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
(2S)-1-benzyl-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-quinazolin-4-one
CID 126185855
(2R)-1-benzyl-2-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-quinazolin-4-one
CID 126183550
(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
methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate
CID 11156031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate (CID 126176054) is methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate is COC(=O)COc1ccc([C@H]2N(Cc3ccccc3)c3ccccc3C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate?
The InChIKey is ZWPIYJBSRSDGJL-PMERELPUSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-22-12-16-25(17-13-22)33-30(24-14-18-26(19-15-24)37-21-29(34)36-2)32(20-23-8-4-3-5-9-23)28-11-7-6-10-27(28)31(33)35/h3-19,30H,20-21H2,1-2H3/t30-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate?
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate has a molecular weight of 492.58 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate is sourced from PubChem (CID 126176054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).