2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione

C13H15FO5 — CID 141408275

IUPAC2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
SMILESCOc1cc(C(=O)C(F)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H15FO5/c1-7(15)11(14)12(16)8-5-9(17-2)13(19-4)10(6-8)18-3/h5-6,11H,1-4H3
InChIKeyVHJXAOLMVHZHOA-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.82
Rot. Bonds6

About 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione

2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione (PubChem CID 141408275) has the molecular formula C13H15FO5 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
PubChem CID141408275
Molecular FormulaC13H15FO5
Molecular Weight270.26 g/mol
Exact Mass270.09
IUPAC Name2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
SMILESCOc1cc(C(=O)C(F)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H15FO5/c1-7(15)11(14)12(16)8-5-9(17-2)13(19-4)10(6-8)18-3/h5-6,11H,1-4H3
InChIKeyVHJXAOLMVHZHOA-UHFFFAOYSA-N
XLogP1.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
CID 11065938
2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 68630537
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
CID 56661913
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid
CID 117404185
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
N-(3-hydroxypentyl)-3,4,5-trimethoxybenzamide
CID 115703422

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione?
The IUPAC name of 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione (CID 141408275) is 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione?
The canonical SMILES for 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione is COc1cc(C(=O)C(F)C(C)=O)cc(OC)c1OC.
What is the InChIKey of 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione?
The InChIKey is VHJXAOLMVHZHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5/c1-7(15)11(14)12(16)8-5-9(17-2)13(19-4)10(6-8)18-3/h5-6,11H,1-4H3.
What are the key properties of 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione?
2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione has a molecular weight of 270.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 141408275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).