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

C12H9F2NO4 — CID 134651554

IUPACethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(C=O)c1OC(F)F
InChIInChI=1S/C12H9F2NO4/c1-2-18-11(17)8-4-3-7(5-15)9(6-16)10(8)19-12(13)14/h3-4,6,12H,2H2,1H3
InChIKeyZKSZTODVOVZYJJ-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.15
Rot. Bonds5

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

ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate (PubChem CID 134651554) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
PubChem CID134651554
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Nameethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
SMILESCCOC(=O)c1ccc(C#N)c(C=O)c1OC(F)F
InChIInChI=1S/C12H9F2NO4/c1-2-18-11(17)8-4-3-7(5-15)9(6-16)10(8)19-12(13)14/h3-4,6,12H,2H2,1H3
InChIKeyZKSZTODVOVZYJJ-UHFFFAOYSA-N
XLogP2.15
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.15
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 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120
ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
CID 134642303
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
CID 134642232
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
ethyl 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate?
The IUPAC name of ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate (CID 134651554) is ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate.
What is the SMILES notation for ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate?
The canonical SMILES for ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate is CCOC(=O)c1ccc(C#N)c(C=O)c1OC(F)F.
What is the InChIKey of ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate?
The InChIKey is ZKSZTODVOVZYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c1-2-18-11(17)8-4-3-7(5-15)9(6-16)10(8)19-12(13)14/h3-4,6,12H,2H2,1H3.
What are the key properties of ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate?
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate has a molecular weight of 269.20 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate is sourced from PubChem (CID 134651554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).