ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate

C11H9F2NO4 — CID 134651506

IUPACethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(OC(F)F)c(C#N)c1O
InChIInChI=1S/C11H9F2NO4/c1-2-17-10(16)6-3-4-8(18-11(12)13)7(5-14)9(6)15/h3-4,11,15H,2H2,1H3
InChIKeyNVLMBEOFCUAOAE-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.04
Rot. Bonds4

About ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate

ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate (PubChem CID 134651506) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
PubChem CID134651506
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Nameethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(OC(F)F)c(C#N)c1O
InChIInChI=1S/C11H9F2NO4/c1-2-17-10(16)6-3-4-8(18-11(12)13)7(5-14)9(6)15/h3-4,11,15H,2H2,1H3
InChIKeyNVLMBEOFCUAOAE-UHFFFAOYSA-N
XLogP2.04
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-4-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651520
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 2-amino-4-(difluoromethoxy)-3-hydroxybenzoate
CID 129074023
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 119024073
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 2-cyano-4-(difluoromethoxy)-5-methoxybenzoate
CID 134651672
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate?
The IUPAC name of ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate (CID 134651506) is ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate.
What is the SMILES notation for ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate?
The canonical SMILES for ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate is CCOC(=O)c1ccc(OC(F)F)c(C#N)c1O.
What is the InChIKey of ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate?
The InChIKey is NVLMBEOFCUAOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-2-17-10(16)6-3-4-8(18-11(12)13)7(5-14)9(6)15/h3-4,11,15H,2H2,1H3.
What are the key properties of ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate?
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate has a molecular weight of 257.19 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate is sourced from PubChem (CID 134651506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).