5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid

C14H17FO5 — CID 62935002

IUPAC5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1cc(F)c(C(=O)CC(C)CC(=O)O)cc1OC
InChIInChI=1S/C14H17FO5/c1-8(5-14(17)18)4-11(16)9-6-12(19-2)13(20-3)7-10(9)15/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyJKNJYNBGXQMJAS-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.53
Rot. Bonds7

About 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid

5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 62935002) has the molecular formula C14H17FO5 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID62935002
Molecular FormulaC14H17FO5
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCOc1cc(F)c(C(=O)CC(C)CC(=O)O)cc1OC
InChIInChI=1S/C14H17FO5/c1-8(5-14(17)18)4-11(16)9-6-12(19-2)13(20-3)7-10(9)15/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyJKNJYNBGXQMJAS-UHFFFAOYSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
1-(2-fluoro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 62866029
4-amino-3-methyl-1-(2,4,5-trimethoxyphenyl)butan-1-one
CID 116916153
2-bromo-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 62866207
2-[(2-fluoro-4,5-dimethoxybenzoyl)-methylamino]acetic acid
CID 119346216
3-(2,2-difluoroethoxy)-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 103206670
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
5-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62966105
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid (CID 62935002) is 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid is COc1cc(F)c(C(=O)CC(C)CC(=O)O)cc1OC.
What is the InChIKey of 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is JKNJYNBGXQMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5/c1-8(5-14(17)18)4-11(16)9-6-12(19-2)13(20-3)7-10(9)15/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid?
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62935002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).