ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate

C18H16F2O4 — CID 59431181

IUPACethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(F)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H16F2O4/c1-3-24-18(22)16(11-4-7-13(23-2)8-5-11)17(21)12-6-9-14(19)15(20)10-12/h4-10,16H,3H2,1-2H3
InChIKeyWDLIELJPNQVDMO-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.50
Rot. Bonds6

About ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate

ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate (PubChem CID 59431181) has the molecular formula C18H16F2O4 and a molecular weight of 334.32 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate
PubChem CID59431181
Molecular FormulaC18H16F2O4
Molecular Weight334.32 g/mol
Exact Mass334.10
IUPAC Nameethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(F)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H16F2O4/c1-3-24-18(22)16(11-4-7-13(23-2)8-5-11)17(21)12-6-9-14(19)15(20)10-12/h4-10,16H,3H2,1-2H3
InChIKeyWDLIELJPNQVDMO-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.50
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

[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
CID 70866337
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
1,2-bis(4-methoxyphenyl)hexane-1,3-dione
CID 11174782
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
(3,4-difluorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561111
4-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-1,2-difluorobenzene
CID 139790694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate (CID 59431181) is ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(F)c(F)c1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is WDLIELJPNQVDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O4/c1-3-24-18(22)16(11-4-7-13(23-2)8-5-11)17(21)12-6-9-14(19)15(20)10-12/h4-10,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate?
ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 334.32 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 59431181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).