methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate

C23H19ClFNO4 — CID 66666422

IUPACmethyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(CC(=O)c2c[nH]c(=O)c(C)c2)c2ccccc2Cl)cc1F
InChIInChI=1S/C23H19ClFNO4/c1-13-9-15(12-26-22(13)28)21(27)11-18(16-5-3-4-6-19(16)24)14-7-8-17(20(25)10-14)23(29)30-2/h3-10,12,18H,11H2,1-2H3,(H,26,28)
InChIKeyLYFRHNXAFXPUKC-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.67
Rot. Bonds6

About methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate

methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate (PubChem CID 66666422) has the molecular formula C23H19ClFNO4 and a molecular weight of 427.86 g/mol. Its IUPAC name is methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate
PubChem CID66666422
Molecular FormulaC23H19ClFNO4
Molecular Weight427.86 g/mol
Exact Mass427.10
IUPAC Namemethyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(CC(=O)c2c[nH]c(=O)c(C)c2)c2ccccc2Cl)cc1F
InChIInChI=1S/C23H19ClFNO4/c1-13-9-15(12-26-22(13)28)21(27)11-18(16-5-3-4-6-19(16)24)14-7-8-17(20(25)10-14)23(29)30-2/h3-10,12,18H,11H2,1-2H3,(H,26,28)
InChIKeyLYFRHNXAFXPUKC-UHFFFAOYSA-N
XLogP4.67
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate with MolForge

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Related Compounds

2-[3-fluoro-4-[3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(4-methylphenyl)-3-oxopropyl]phenoxy]acetic acid
CID 66669248
methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
CID 66667204
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 173006315
4-[1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-ethyl-2-fluorobenzamide
CID 173039160
methyl 5-[1-(3-chlorophenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91821071
methyl 5-benzylsulfanyl-2-chloro-4-fluorobenzoate
CID 129242253
methyl 2-[(5-chloro-6-oxo-1H-pyridine-3-carbonyl)amino]benzoate
CID 110861604
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
4-[(3E)-1-(2-chlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-cyclohexyl-2-fluorobenzamide
CID 90339571
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzamide
CID 111451028
5-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 162131313
methyl 5-[[2-[1-(2-chlorophenyl)ethylamino]-2-oxoacetyl]amino]-2,4-difluorobenzoate
CID 86995788

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate (CID 66666422) is methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate is COC(=O)c1ccc(C(CC(=O)c2c[nH]c(=O)c(C)c2)c2ccccc2Cl)cc1F.
What is the InChIKey of methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate?
The InChIKey is LYFRHNXAFXPUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4/c1-13-9-15(12-26-22(13)28)21(27)11-18(16-5-3-4-6-19(16)24)14-7-8-17(20(25)10-14)23(29)30-2/h3-10,12,18H,11H2,1-2H3,(H,26,28).
What are the key properties of methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate?
methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate has a molecular weight of 427.86 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chlorophenyl)-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxopropyl]-2-fluorobenzoate is sourced from PubChem (CID 66666422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).