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

C24H24F2N2O5 — CID 93332198

IUPAC2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C24H24F2N2O5/c1-14(2)13-33-24(30)23-15(3)27(12-17-7-8-18(25)10-21(17)26)22(29)11-20(23)16-5-4-6-19(9-16)28(31)32/h4-10,14,20H,11-13H2,1-3H3/t20-/m0/s1
InChIKeyMPBFEPPQOLSHDO-FQEVSTJZSA-N
MW458.46 g/mol
LogP4.86
Rot. Bonds7

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

2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 93332198) has the molecular formula C24H24F2N2O5 and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID93332198
Molecular FormulaC24H24F2N2O5
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Name2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C24H24F2N2O5/c1-14(2)13-33-24(30)23-15(3)27(12-17-7-8-18(25)10-21(17)26)22(29)11-20(23)16-5-4-6-19(9-16)28(31)32/h4-10,14,20H,11-13H2,1-3H3/t20-/m0/s1
InChIKeyMPBFEPPQOLSHDO-FQEVSTJZSA-N
XLogP4.86
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.86
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 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854877
ethyl 1-[(2-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854412
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854888
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42854881
2-methylpropyl (4R)-1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291425
2-methylpropyl (4R)-4-(2,4-difluorophenyl)-1-[(2,3-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331695
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049456
2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854903
ethyl 1-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42854459
propan-2-yl 4-(3-fluorophenyl)-1-[(2-fluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854819
ethyl (4S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331639
ethyl 4-(3-chlorophenyl)-1-[(2,4-difluorophenyl)methyl]-6-ethyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854511

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 93332198) is 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)CC(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is MPBFEPPQOLSHDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24F2N2O5/c1-14(2)13-33-24(30)23-15(3)27(12-17-7-8-18(25)10-21(17)26)22(29)11-20(23)16-5-4-6-19(9-16)28(31)32/h4-10,14,20H,11-13H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S)-1-[(2,4-difluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 93332198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).