ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate

C13H11F2NO4 — CID 134653807

IUPACethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c(C#N)cc1C=O
InChIInChI=1S/C13H11F2NO4/c1-2-19-12(18)5-8-4-11(20-13(14)15)9(6-16)3-10(8)7-17/h3-4,7,13H,2,5H2,1H3
InChIKeyFRFSOHBOTSDPGD-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.08
Rot. Bonds6

About ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate

ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate (PubChem CID 134653807) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
PubChem CID134653807
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Nameethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c(C#N)cc1C=O
InChIInChI=1S/C13H11F2NO4/c1-2-19-12(18)5-8-4-11(20-13(14)15)9(6-16)3-10(8)7-17/h3-4,7,13H,2,5H2,1H3
InChIKeyFRFSOHBOTSDPGD-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-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
CID 131300396
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
CID 134654019
ethyl 2-[2-cyano-4-(difluoromethoxy)-5-sulfanylphenyl]acetate
CID 134640416
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
methyl 2-[5-cyano-4-(difluoromethoxy)-2-ethylphenyl]acetate
CID 134613385
ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
CID 134654300
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[2-chloro-3-cyano-6-(difluoromethoxy)phenyl]acetate
CID 134653089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate (CID 134653807) is ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)c(C#N)cc1C=O.
What is the InChIKey of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate?
The InChIKey is FRFSOHBOTSDPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-2-19-12(18)5-8-4-11(20-13(14)15)9(6-16)3-10(8)7-17/h3-4,7,13H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate?
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-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-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate is sourced from PubChem (CID 134653807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).