[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate

C35H28N2O3 — CID 126187977

IUPAC[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H28N2O3/c1-25-16-20-29(21-17-25)37-33(27-18-22-30(23-19-27)40-35(39)28-12-6-3-7-13-28)36(24-26-10-4-2-5-11-26)32-15-9-8-14-31(32)34(37)38/h2-23,33H,24H2,1H3/t33-/m1/s1
InChIKeyFFRNZHLMVLEFCL-MGBGTMOVSA-N
MW524.62 g/mol
LogP7.58
Rot. Bonds6

About [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate

[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate (PubChem CID 126187977) has the molecular formula C35H28N2O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
PubChem CID126187977
Molecular FormulaC35H28N2O3
Molecular Weight524.62 g/mol
Exact Mass524.21
IUPAC Name[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate
SMILESCc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H28N2O3/c1-25-16-20-29(21-17-25)37-33(27-18-22-30(23-19-27)40-35(39)28-12-6-3-7-13-28)36(24-26-10-4-2-5-11-26)32-15-9-8-14-31(32)34(37)38/h2-23,33H,24H2,1H3/t33-/m1/s1
InChIKeyFFRNZHLMVLEFCL-MGBGTMOVSA-N
XLogP7.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate 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
methyl 2-[4-[(2S)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenoxy]acetate
CID 126176054
(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-(2-methylpropoxy)phenyl]-2H-quinazolin-4-one
CID 126172204
(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-3-phenyl-2-[4-(thietan-3-yloxy)phenyl]-2H-quinazolin-4-one
CID 126345823
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
(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
(2R)-1-benzyl-3-(4-methylphenyl)-2-(2-prop-2-enoxyphenyl)-2H-quinazolin-4-one
CID 126175982

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate?
The IUPAC name of [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate (CID 126187977) is [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate is Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate?
The InChIKey is FFRNZHLMVLEFCL-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H28N2O3/c1-25-16-20-29(21-17-25)37-33(27-18-22-30(23-19-27)40-35(39)28-12-6-3-7-13-28)36(24-26-10-4-2-5-11-26)32-15-9-8-14-31(32)34(37)38/h2-23,33H,24H2,1H3/t33-/m1/s1.
What are the key properties of [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate?
[4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate has a molecular weight of 524.62 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]phenyl] benzoate is sourced from PubChem (CID 126187977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).