methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate

C32H28N2O3 — CID 11156031

IUPACmethyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C32H28N2O3/c1-23-16-19-26(20-17-23)34-30(21-18-25-12-6-7-13-27(25)32(36)37-2)33(22-24-10-4-3-5-11-24)29-15-9-8-14-28(29)31(34)35/h3-21,30H,22H2,1-2H3/b21-18+
InChIKeyRPMVZMJNBKFGRS-DYTRJAOYSA-N
MW488.59 g/mol
LogP6.49
Rot. Bonds6

About methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate

methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate (PubChem CID 11156031) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate
PubChem CID11156031
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Namemethyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C32H28N2O3/c1-23-16-19-26(20-17-23)34-30(21-18-25-12-6-7-13-27(25)32(36)37-2)33(22-24-10-4-3-5-11-24)29-15-9-8-14-28(29)31(34)35/h3-21,30H,22H2,1-2H3/b21-18+
InChIKeyRPMVZMJNBKFGRS-DYTRJAOYSA-N
XLogP6.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate (CID 11156031) is methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate is COC(=O)c1ccccc1/C=C/C1N(Cc2ccccc2)c2ccccc2C(=O)N1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate?
The InChIKey is RPMVZMJNBKFGRS-DYTRJAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-23-16-19-26(20-17-23)34-30(21-18-25-12-6-7-13-27(25)32(36)37-2)33(22-24-10-4-3-5-11-24)29-15-9-8-14-28(29)31(34)35/h3-21,30H,22H2,1-2H3/b21-18+.
What are the key properties of methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate?
methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate has a molecular weight of 488.59 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-[1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]ethenyl]benzoate is sourced from PubChem (CID 11156031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).