methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate

C23H26N2O3 — CID 178031774

IUPACmethyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2=C(c3ccccc3)NC(C)(CC(C)C)C(=O)N2)cc1
InChIInChI=1S/C23H26N2O3/c1-15(2)14-23(3)22(27)24-19(20(25-23)16-8-6-5-7-9-16)17-10-12-18(13-11-17)21(26)28-4/h5-13,15,25H,14H2,1-4H3,(H,24,27)
InChIKeyHECHSRNJUWLEAJ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.82
Rot. Bonds5

About methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate

methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate (PubChem CID 178031774) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate
PubChem CID178031774
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namemethyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2=C(c3ccccc3)NC(C)(CC(C)C)C(=O)N2)cc1
InChIInChI=1S/C23H26N2O3/c1-15(2)14-23(3)22(27)24-19(20(25-23)16-8-6-5-7-9-16)17-10-12-18(13-11-17)21(26)28-4/h5-13,15,25H,14H2,1-4H3,(H,24,27)
InChIKeyHECHSRNJUWLEAJ-UHFFFAOYSA-N
XLogP3.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate with MolForge

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Related Compounds

methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl 4-(4,4-dimethyl-5-phenylpyrazol-3-yl)benzoate
CID 10780981
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
CID 86696092
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 54541428

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate (CID 178031774) is methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate is COC(=O)c1ccc(C2=C(c3ccccc3)NC(C)(CC(C)C)C(=O)N2)cc1.
What is the InChIKey of methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate?
The InChIKey is HECHSRNJUWLEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15(2)14-23(3)22(27)24-19(20(25-23)16-8-6-5-7-9-16)17-10-12-18(13-11-17)21(26)28-4/h5-13,15,25H,14H2,1-4H3,(H,24,27).
What are the key properties of methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate?
methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate has a molecular weight of 378.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-5-(2-methylpropyl)-6-oxo-3-phenyl-1,4-dihydropyrazin-2-yl]benzoate is sourced from PubChem (CID 178031774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).