2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C21H19Cl2NO4 — CID 41123508

IUPAC2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1
InChIInChI=1S/C21H19Cl2NO4/c1-13-20(21(26)28-10-9-27-15-5-3-2-4-6-15)17(12-19(25)24-13)16-8-7-14(22)11-18(16)23/h2-8,11,17H,9-10,12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyPYNJHNPXJASWMJ-QGZVFWFLSA-N
MW420.29 g/mol
LogP4.49
Rot. Bonds6

About 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 41123508) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID41123508
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1
InChIInChI=1S/C21H19Cl2NO4/c1-13-20(21(26)28-10-9-27-15-5-3-2-4-6-15)17(12-19(25)24-13)16-8-7-14(22)11-18(16)23/h2-8,11,17H,9-10,12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyPYNJHNPXJASWMJ-QGZVFWFLSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
2-methylpropyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312470
2-phenoxyethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412541
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412803
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7297665
2-phenylethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3728094
2-phenylethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1038031
2-propoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645274
2-phenylethyl (4S)-4-(2-chloro-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1269148
2-methoxyethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7127195
2-ethoxyethyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645055

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 41123508) is 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1.
What is the InChIKey of 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is PYNJHNPXJASWMJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-13-20(21(26)28-10-9-27-15-5-3-2-4-6-15)17(12-19(25)24-13)16-8-7-14(22)11-18(16)23/h2-8,11,17H,9-10,12H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 420.29 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 41123508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).