ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate

C19H17FO5 — CID 164853346

IUPACethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C19H17FO5/c1-2-24-19(23)17(22)11-16(21)15-10-14(20)8-9-18(15)25-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyZRFRHGKZURXBMM-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.11
Rot. Bonds8

About ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate

ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate (PubChem CID 164853346) has the molecular formula C19H17FO5 and a molecular weight of 344.34 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
PubChem CID164853346
Molecular FormulaC19H17FO5
Molecular Weight344.34 g/mol
Exact Mass344.11
IUPAC Nameethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C19H17FO5/c1-2-24-19(23)17(22)11-16(21)15-10-14(20)8-9-18(15)25-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyZRFRHGKZURXBMM-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
1-[2-[(4-ethylphenyl)methoxy]-5-fluorophenyl]ethanone
CID 78992368
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
CID 170887038
1-[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 78906404
4-[(2-acetyl-4-fluorophenoxy)methyl]-N-phenylbenzamide
CID 112787692
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
CID 66758581
1-(5-bromo-2-phenylmethoxyphenyl)-2-(3-fluorophenyl)ethanone
CID 157394263
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate (CID 164853346) is ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1cc(F)ccc1OCc1ccccc1.
What is the InChIKey of ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate?
The InChIKey is ZRFRHGKZURXBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO5/c1-2-24-19(23)17(22)11-16(21)15-10-14(20)8-9-18(15)25-12-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate?
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate has a molecular weight of 344.34 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 164853346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).