[(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C20H19ClFNO3 — CID 145007631

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)C1=C(C)NC(=O)CC1c1ccc(Cl)cc1F
InChIInChI=1S/C20H19ClFNO3/c1-4-6-13(5-2)11-26-20(25)19-12(3)23-18(24)10-16(19)15-8-7-14(21)9-17(15)22/h4-9,16H,1-2,10-11H2,3H3,(H,23,24)/b13-6+
InChIKeyYKJJVHGDECSVSK-AWNIVKPZSA-N
MW375.83 g/mol
LogP4.20
Rot. Bonds6

About [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 145007631) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID145007631
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)C1=C(C)NC(=O)CC1c1ccc(Cl)cc1F
InChIInChI=1S/C20H19ClFNO3/c1-4-6-13(5-2)11-26-20(25)19-12(3)23-18(24)10-16(19)15-8-7-14(21)9-17(15)22/h4-9,16H,1-2,10-11H2,3H3,(H,23,24)/b13-6+
InChIKeyYKJJVHGDECSVSK-AWNIVKPZSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
[(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chlorophenyl)-6-(2-methoxyethyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 145007659
2-methylpropyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312470
benzyl 4-(2,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 21035098
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412803
2-phenoxyethyl (4S)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 41123508
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488631
benzyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 773477
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7297665
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606
(4-methylphenyl)methyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15989809

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 145007631) is [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is C=C/C=C(\C=C)COC(=O)C1=C(C)NC(=O)CC1c1ccc(Cl)cc1F.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is YKJJVHGDECSVSK-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-4-6-13(5-2)11-26-20(25)19-12(3)23-18(24)10-16(19)15-8-7-14(21)9-17(15)22/h4-9,16H,1-2,10-11H2,3H3,(H,23,24)/b13-6+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 375.83 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 4-(4-chloro-2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 145007631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).