ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate

C11H9ClF2O4 — CID 171005080

IUPACethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(Cl)cc1C=O
InChIInChI=1S/C11H9ClF2O4/c1-2-17-10(16)7-4-9(18-11(13)14)8(12)3-6(7)5-15/h3-5,11H,2H2,1H3
InChIKeySKKLXPZPFPOPKU-UHFFFAOYSA-N
MW278.64 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate

ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate (PubChem CID 171005080) has the molecular formula C11H9ClF2O4 and a molecular weight of 278.64 g/mol. Its IUPAC name is ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
PubChem CID171005080
Molecular FormulaC11H9ClF2O4
Molecular Weight278.64 g/mol
Exact Mass278.02
IUPAC Nameethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(Cl)cc1C=O
InChIInChI=1S/C11H9ClF2O4/c1-2-17-10(16)7-4-9(18-11(13)14)8(12)3-6(7)5-15/h3-5,11H,2H2,1H3
InChIKeySKKLXPZPFPOPKU-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.64
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171004646
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694
4-chloro-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171004500
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 5-fluoro-2-formyl-4-methylbenzoate
CID 164891826
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 2-chloro-6-(difluoromethoxy)-4-fluorobenzoate
CID 171004532
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate?
The IUPAC name of ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate (CID 171005080) is ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate.
What is the SMILES notation for ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate?
The canonical SMILES for ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate is CCOC(=O)c1cc(OC(F)F)c(Cl)cc1C=O.
What is the InChIKey of ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate?
The InChIKey is SKKLXPZPFPOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O4/c1-2-17-10(16)7-4-9(18-11(13)14)8(12)3-6(7)5-15/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate?
ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate has a molecular weight of 278.64 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate is sourced from PubChem (CID 171005080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).