[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C21H21FO5 — CID 55406579

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(C)c(C)c2)cc1F
InChIInChI=1S/C21H21FO5/c1-13-4-5-15(10-14(13)2)18(23)7-9-21(25)27-12-19(24)16-6-8-20(26-3)17(22)11-16/h4-6,8,10-11H,7,9,12H2,1-3H3
InChIKeyPUMPOLBBQAHCGJ-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.84
Rot. Bonds8

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 55406579) has the molecular formula C21H21FO5 and a molecular weight of 372.39 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID55406579
Molecular FormulaC21H21FO5
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(C)c(C)c2)cc1F
InChIInChI=1S/C21H21FO5/c1-13-4-5-15(10-14(13)2)18(23)7-9-21(25)27-12-19(24)16-6-8-20(26-3)17(22)11-16/h4-6,8,10-11H,7,9,12H2,1-3H3
InChIKeyPUMPOLBBQAHCGJ-UHFFFAOYSA-N
XLogP3.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
2-(3,4-dimethylphenyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 62551978
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
CID 31981645
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 7547367
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2287210
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55375066
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7544118

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 55406579) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is COc1ccc(C(=O)COC(=O)CCC(=O)c2ccc(C)c(C)c2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is PUMPOLBBQAHCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO5/c1-13-4-5-15(10-14(13)2)18(23)7-9-21(25)27-12-19(24)16-6-8-20(26-3)17(22)11-16/h4-6,8,10-11H,7,9,12H2,1-3H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 372.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55406579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).