benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate

C23H21F2NO3 — CID 42854576

IUPACbenzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCN1C(=O)CC(c2ccc(F)cc2F)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C23H21F2NO3/c1-3-11-26-15(2)22(23(28)29-14-16-7-5-4-6-8-16)19(13-21(26)27)18-10-9-17(24)12-20(18)25/h3-10,12,19H,1,11,13-14H2,2H3
InChIKeyGNFYVIQOEQOMPP-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.48
Rot. Bonds6

About benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate

benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854576) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 g/mol. Its IUPAC name is benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
PubChem CID42854576
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Namebenzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCN1C(=O)CC(c2ccc(F)cc2F)C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C23H21F2NO3/c1-3-11-26-15(2)22(23(28)29-14-16-7-5-4-6-8-16)19(13-21(26)27)18-10-9-17(24)12-20(18)25/h3-10,12,19H,1,11,13-14H2,2H3
InChIKeyGNFYVIQOEQOMPP-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854547
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 21035098
benzyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 46049355
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331695
benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854145
propan-2-yl 6-methyl-2-oxo-4-phenyl-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate
CID 42854793
prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854248
benzyl 4-(4-chlorophenyl)-1-(2-methoxyethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate;benzyl 4-(4-chlorophenyl)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-3,4-dihydropyridine-5-carboxylate;benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate;benzyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-prop-2-ynyl-3,4-dihydropyridine-5-carboxylate
CID 158332255
benzyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 773477
benzyl 4-(4-chlorophenyl)-1-(cyclopropylmethyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 118694361
benzyl 1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854117

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate (CID 42854576) is benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate is C=CCN1C(=O)CC(c2ccc(F)cc2F)C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GNFYVIQOEQOMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c1-3-11-26-15(2)22(23(28)29-14-16-7-5-4-6-8-16)19(13-21(26)27)18-10-9-17(24)12-20(18)25/h3-10,12,19H,1,11,13-14H2,2H3.
What are the key properties of benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate?
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-1-prop-2-enyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).