methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate

C17H13Cl2FO3 — CID 3468633

IUPACmethyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C17H13Cl2FO3/c1-23-17(22)12(16-13(19)3-2-4-14(16)20)9-15(21)10-5-7-11(18)8-6-10/h2-8,12H,9H2,1H3
InChIKeyLBUNFDUXLKICFY-UHFFFAOYSA-N
MW355.19 g/mol
LogP4.66
Rot. Bonds5

About methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate

methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 3468633) has the molecular formula C17H13Cl2FO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID3468633
Molecular FormulaC17H13Cl2FO3
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Namemethyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1)c1c(F)cccc1Cl
InChIInChI=1S/C17H13Cl2FO3/c1-23-17(22)12(16-13(19)3-2-4-14(16)20)9-15(21)10-5-7-11(18)8-6-10/h2-8,12H,9H2,1H3
InChIKeyLBUNFDUXLKICFY-UHFFFAOYSA-N
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl 2-(3-chloroanilino)-2-(2-chloro-6-fluorophenyl)acetate
CID 60991814
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
methyl 2-(2-chloro-6-fluorophenyl)-2-[methyl-[3-(methylamino)-3-oxopropyl]amino]acetate
CID 86788219
methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 175442891
4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
CID 2764251
3-(2-chloro-6-fluorophenyl)pentanedioic acid
CID 82132940
methyl 2-(2-bromoanilino)-2-(2-chloro-6-fluorophenyl)acetate
CID 60994408
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid
CID 94425333

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate (CID 3468633) is methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1c(F)cccc1Cl.
What is the InChIKey of methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is LBUNFDUXLKICFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO3/c1-23-17(22)12(16-13(19)3-2-4-14(16)20)9-15(21)10-5-7-11(18)8-6-10/h2-8,12H,9H2,1H3.
What are the key properties of methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate?
methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 355.19 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 3468633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).