methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate

C16H13Cl2NO3 — CID 165046778

IUPACmethyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C16H13Cl2NO3/c1-22-15(21)6-5-14(20)16-13(18)8-11(9-19-16)10-3-2-4-12(17)7-10/h2-4,7-9H,5-6H2,1H3
InChIKeyVWMGAHFWWFMZNG-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.19
Rot. Bonds5

About methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate

methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate (PubChem CID 165046778) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
PubChem CID165046778
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Namemethyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C16H13Cl2NO3/c1-22-15(21)6-5-14(20)16-13(18)8-11(9-19-16)10-3-2-4-12(17)7-10/h2-4,7-9H,5-6H2,1H3
InChIKeyVWMGAHFWWFMZNG-UHFFFAOYSA-N
XLogP4.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate;bis(methyl 4-(3-hydroxy-5-methylsulfonyloxy-2-pyridinyl)-4-oxobutanoate)
CID 162006009
1-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]pentane-1,4-dione
CID 148501489
methyl 2-[[5-(3-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]acetate
CID 155001310
4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,N-dimethyl-4-oxobutanamide;4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoic acid
CID 161264557
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
4-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]-N,2,2-trimethyl-4-oxobutanamide
CID 59637256
ethyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 157404899
1-[3-chloro-5-(3-ethylphenyl)-2-pyridinyl]ethanone
CID 176578359
methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 146745627
2-[[5-(3-chlorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetyl iodide
CID 118085737
5-(3-chlorophenyl)-3-hydroxypyridine-2-carboxylic acid;methylurea
CID 67212196
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate (CID 165046778) is methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ncc(-c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
The InChIKey is VWMGAHFWWFMZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-22-15(21)6-5-14(20)16-13(18)8-11(9-19-16)10-3-2-4-12(17)7-10/h2-4,7-9H,5-6H2,1H3.
What are the key properties of methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate has a molecular weight of 338.19 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 165046778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).