ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate

C13H11F2NO4 — CID 134653788

IUPACethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C=O)c(OC(F)F)c1C#N
InChIInChI=1S/C13H11F2NO4/c1-2-19-11(18)5-8-3-4-9(7-17)12(10(8)6-16)20-13(14)15/h3-4,7,13H,2,5H2,1H3
InChIKeyRSARYGWVHGOTRK-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.08
Rot. Bonds6

About ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate

ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate (PubChem CID 134653788) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
PubChem CID134653788
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Nameethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C=O)c(OC(F)F)c1C#N
InChIInChI=1S/C13H11F2NO4/c1-2-19-11(18)5-8-3-4-9(7-17)12(10(8)6-16)20-13(14)15/h3-4,7,13H,2,5H2,1H3
InChIKeyRSARYGWVHGOTRK-UHFFFAOYSA-N
XLogP2.08
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-cyano-3-(difluoromethoxy)-4-iodophenyl]acetate
CID 134653910
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
CID 134654383
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate (CID 134653788) is ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate is CCOC(=O)Cc1ccc(C=O)c(OC(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate?
The InChIKey is RSARYGWVHGOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-2-19-11(18)5-8-3-4-9(7-17)12(10(8)6-16)20-13(14)15/h3-4,7,13H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate?
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate has a molecular weight of 283.23 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate is sourced from PubChem (CID 134653788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).