methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate

C15H17FO5 — CID 58542051

IUPACmethyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H17FO5/c1-15(2,3)21-13(18)8-12(17)10-6-5-9(16)7-11(10)14(19)20-4/h5-7H,8H2,1-4H3
InChIKeyHWMSMVZAJLOCHJ-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.53
Rot. Bonds4

About methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate

methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate (PubChem CID 58542051) has the molecular formula C15H17FO5 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
PubChem CID58542051
Molecular FormulaC15H17FO5
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Namemethyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H17FO5/c1-15(2,3)21-13(18)8-12(17)10-6-5-9(16)7-11(10)14(19)20-4/h5-7H,8H2,1-4H3
InChIKeyHWMSMVZAJLOCHJ-UHFFFAOYSA-N
XLogP2.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate with MolForge

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Related Compounds

methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 35714241
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
methyl 4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388774
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
methyl 5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methoxy]benzoate
CID 170564432
tert-butyl 5-fluoro-2-sulfanylbenzoate
CID 129078912
methyl 4-fluoro-2-[(E)-prop-1-enyl]benzoate
CID 154711170
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate?
The IUPAC name of methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate (CID 58542051) is methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate is COC(=O)c1cc(F)ccc1C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate?
The InChIKey is HWMSMVZAJLOCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO5/c1-15(2,3)21-13(18)8-12(17)10-6-5-9(16)7-11(10)14(19)20-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate?
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate has a molecular weight of 296.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate is sourced from PubChem (CID 58542051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).