diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate

C14H17FO5 — CID 62795748

IUPACdiethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H17FO5/c1-4-19-13(16)12(14(17)20-5-2)9-6-7-11(18-3)10(15)8-9/h6-8,12H,4-5H2,1-3H3
InChIKeyMBBYQARCWFXBAE-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.04
Rot. Bonds6

About diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate

diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate (PubChem CID 62795748) has the molecular formula C14H17FO5 and a molecular weight of 284.28 g/mol. Its IUPAC name is diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
PubChem CID62795748
Molecular FormulaC14H17FO5
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Namediethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H17FO5/c1-4-19-13(16)12(14(17)20-5-2)9-6-7-11(18-3)10(15)8-9/h6-8,12H,4-5H2,1-3H3
InChIKeyMBBYQARCWFXBAE-UHFFFAOYSA-N
XLogP2.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl 2-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetate
CID 65096691
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
ethyl 5-amino-5-(3-fluoro-4-methoxyphenyl)-3-methylpentanoate
CID 62941655
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetamide
CID 65101692
3-amino-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 65096717
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
2-ethoxy-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 53276116

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate?
The IUPAC name of diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate (CID 62795748) is diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate?
The canonical SMILES for diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(OC)c(F)c1.
What is the InChIKey of diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate?
The InChIKey is MBBYQARCWFXBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5/c1-4-19-13(16)12(14(17)20-5-2)9-6-7-11(18-3)10(15)8-9/h6-8,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate?
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate has a molecular weight of 284.28 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate is sourced from PubChem (CID 62795748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).