methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate

C19H18FNO5 — CID 13477625

IUPACmethyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIInChI=1S/C19H18FNO5/c1-12(22)16-7-6-15(9-17(16)20)26-11-13-4-3-5-14(8-13)21-18(23)10-19(24)25-2/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyXLOYPGFCGATBTE-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.11
Rot. Bonds7

About methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate

methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate (PubChem CID 13477625) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate
PubChem CID13477625
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Namemethyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1
InChIInChI=1S/C19H18FNO5/c1-12(22)16-7-6-15(9-17(16)20)26-11-13-4-3-5-14(8-13)21-18(23)10-19(24)25-2/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyXLOYPGFCGATBTE-UHFFFAOYSA-N
XLogP3.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)phenyl]-2-fluoro-4-methoxybenzamide
CID 103804947
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
methyl 3-[3-[(4-hexyl-3-methoxyphenoxy)methyl]anilino]-3-oxopropanoate
CID 13477620
N-[3-(chloromethyl)phenyl]-2-fluoro-4-methoxybenzamide
CID 102885170
N-[3-[[2-(4-acetyl-3-fluorophenoxy)acetyl]amino]phenyl]-4-(dimethylamino)benzamide
CID 155519979
1-[2-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]ethanone
CID 91863363
methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 170640428
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
1-[4-[(2-ethylphenyl)methoxy]-2-fluorophenyl]ethanone
CID 91863374
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
1-[2-bromo-4-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 91863532

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate (CID 13477625) is methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1cccc(COc2ccc(C(C)=O)c(F)c2)c1.
What is the InChIKey of methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate?
The InChIKey is XLOYPGFCGATBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-12(22)16-7-6-15(9-17(16)20)26-11-13-4-3-5-14(8-13)21-18(23)10-19(24)25-2/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate?
methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate has a molecular weight of 359.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-acetyl-3-fluorophenoxy)methyl]anilino]-3-oxopropanoate is sourced from PubChem (CID 13477625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).