ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate

C12H11F2NO4 — CID 134651672

IUPACethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC(F)F)cc1C#N
InChIInChI=1S/C12H11F2NO4/c1-3-18-11(16)8-5-9(17-2)10(19-12(13)14)4-7(8)6-15/h4-5,12H,3H2,1-2H3
InChIKeyWTJHAHULYBUZFF-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate

ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate (PubChem CID 134651672) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
PubChem CID134651672
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
SMILESCCOC(=O)c1cc(OC)c(OC(F)F)cc1C#N
InChIInChI=1S/C12H11F2NO4/c1-3-18-11(16)8-5-9(17-2)10(19-12(13)14)4-7(8)6-15/h4-5,12H,3H2,1-2H3
InChIKeyWTJHAHULYBUZFF-UHFFFAOYSA-N
XLogP2.34
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-4-iodo-5-methoxybenzoate
CID 134643414
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705
methyl 2-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134646530
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 3-cyano-5-(difluoromethoxy)-4-(hydroxymethyl)benzoate
CID 134651607
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate?
The IUPAC name of ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate (CID 134651672) is ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate.
What is the SMILES notation for ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate?
The canonical SMILES for ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate is CCOC(=O)c1cc(OC)c(OC(F)F)cc1C#N.
What is the InChIKey of ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate?
The InChIKey is WTJHAHULYBUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-3-18-11(16)8-5-9(17-2)10(19-12(13)14)4-7(8)6-15/h4-5,12H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate?
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate has a molecular weight of 271.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate is sourced from PubChem (CID 134651672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).