prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C25H24N2O3 — CID 42854248

IUPACprop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(Cc2cccc(C#N)c2)C(=O)CC1c1ccccc1C
InChIInChI=1S/C25H24N2O3/c1-4-12-30-25(29)24-18(3)27(16-20-10-7-9-19(13-20)15-26)23(28)14-22(24)21-11-6-5-8-17(21)2/h4-11,13,22H,1,12,14,16H2,2-3H3
InChIKeyRHHVJLUAQYVZCY-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.39
Rot. Bonds6

About prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854248) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854248
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameprop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(Cc2cccc(C#N)c2)C(=O)CC1c1ccccc1C
InChIInChI=1S/C25H24N2O3/c1-4-12-30-25(29)24-18(3)27(16-20-10-7-9-19(13-20)15-26)23(28)14-22(24)21-11-6-5-8-17(21)2/h4-11,13,22H,1,12,14,16H2,2-3H3
InChIKeyRHHVJLUAQYVZCY-UHFFFAOYSA-N
XLogP4.39
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854145
prop-2-enyl 1-[(2-cyanophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854205
prop-2-enyl 4-(3-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854673
2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854375
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4317880
prop-2-enyl 4-(2,5-dimethoxyphenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854710
propan-2-yl 4-(2-chlorophenyl)-6-methyl-1-[(3-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049396
prop-2-enyl 4-(3-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854679
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
CID 42854576
2-methylpropyl 1-[(3-chlorophenyl)methyl]-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854923
ethyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761203
propan-2-yl 1-[(3,4-difluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854789

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854248) is prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=C(C)N(Cc2cccc(C#N)c2)C(=O)CC1c1ccccc1C.
What is the InChIKey of prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is RHHVJLUAQYVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-12-30-25(29)24-18(3)27(16-20-10-7-9-19(13-20)15-26)23(28)14-22(24)21-11-6-5-8-17(21)2/h4-11,13,22H,1,12,14,16H2,2-3H3.
What are the key properties of prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).