methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate

C13H15FO4 — CID 95463518

IUPACmethyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C13H15FO4/c1-8(2)18-12-5-4-9(6-10(12)14)11(15)7-13(16)17-3/h4-6,8H,7H2,1-3H3
InChIKeyVXGKJRXOPRDLAJ-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.36
Rot. Bonds5

About methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate

methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate (PubChem CID 95463518) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
PubChem CID95463518
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Namemethyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(C)C)c(F)c1
InChIInChI=1S/C13H15FO4/c1-8(2)18-12-5-4-9(6-10(12)14)11(15)7-13(16)17-3/h4-6,8H,7H2,1-3H3
InChIKeyVXGKJRXOPRDLAJ-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95461156
2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
CID 82489135
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
2-amino-1-(3-fluoro-4-propan-2-yloxyphenyl)propan-1-one
CID 82287555
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969
ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 82201633
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122
1-(3-fluoro-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774555
(3-fluoro-4-methoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 62919038

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate (CID 95463518) is methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(OC(C)C)c(F)c1.
What is the InChIKey of methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The InChIKey is VXGKJRXOPRDLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-8(2)18-12-5-4-9(6-10(12)14)11(15)7-13(16)17-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate?
methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate has a molecular weight of 254.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 95463518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).