4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

C14H17FO5 — CID 65298266

IUPAC4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc(F)c(C(=O)CC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H17FO5/c1-14(2,13(17)18)7-10(16)8-5-11(19-3)12(20-4)6-9(8)15/h5-6H,7H2,1-4H3,(H,17,18)
InChIKeyUOOWQWDVTJGYOE-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.53
Rot. Bonds6

About 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65298266) has the molecular formula C14H17FO5 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65298266
Molecular FormulaC14H17FO5
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc(F)c(C(=O)CC(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H17FO5/c1-14(2,13(17)18)7-10(16)8-5-11(19-3)12(20-4)6-9(8)15/h5-6H,7H2,1-4H3,(H,17,18)
InChIKeyUOOWQWDVTJGYOE-UHFFFAOYSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727272
1-(2-fluoro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 62866029
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62935002
4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727267
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
4-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298263
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid (CID 65298266) is 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid is COc1cc(F)c(C(=O)CC(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is UOOWQWDVTJGYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5/c1-14(2,13(17)18)7-10(16)8-5-11(19-3)12(20-4)6-9(8)15/h5-6H,7H2,1-4H3,(H,17,18).
What are the key properties of 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65298266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).