2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C24H25FN2O5 — CID 42854877

IUPAC2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C24H25FN2O5/c1-15(2)14-32-24(29)23-16(3)26(13-17-6-4-8-19(25)10-17)22(28)12-21(23)18-7-5-9-20(11-18)27(30)31/h4-11,15,21H,12-14H2,1-3H3
InChIKeyVICYBDCBRBEHDD-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.72
Rot. Bonds7

About 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854877) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854877
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C24H25FN2O5/c1-15(2)14-32-24(29)23-16(3)26(13-17-6-4-8-19(25)10-17)22(28)12-21(23)18-7-5-9-20(11-18)27(30)31/h4-11,15,21H,12-14H2,1-3H3
InChIKeyVICYBDCBRBEHDD-UHFFFAOYSA-N
XLogP4.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332198
ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854412
ethyl (4S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331639
2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854903
2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291411
2-methylpropyl 1-[(3,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854894
ethyl 1-ethyl-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854462
2-methylpropyl 1-[(3,5-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854411
2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854375
ethyl 1-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4037947
ethyl 1-[[3-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4567770
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331695

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854877) is 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1cccc(F)c1.
What is the InChIKey of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is VICYBDCBRBEHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-15(2)14-32-24(29)23-16(3)26(13-17-6-4-8-19(25)10-17)22(28)12-21(23)18-7-5-9-20(11-18)27(30)31/h4-11,15,21H,12-14H2,1-3H3.
What are the key properties of 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).