ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate

C11H9ClF2O4 — CID 171004646

IUPACethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(Cl)c1C=O
InChIInChI=1S/C11H9ClF2O4/c1-2-17-10(16)7-3-6(18-11(13)14)4-9(12)8(7)5-15/h3-5,11H,2H2,1H3
InChIKeyBDXOUKLRMWZONH-UHFFFAOYSA-N
MW278.64 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate

ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate (PubChem CID 171004646) has the molecular formula C11H9ClF2O4 and a molecular weight of 278.64 g/mol. Its IUPAC name is ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
PubChem CID171004646
Molecular FormulaC11H9ClF2O4
Molecular Weight278.64 g/mol
Exact Mass278.02
IUPAC Nameethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(Cl)c1C=O
InChIInChI=1S/C11H9ClF2O4/c1-2-17-10(16)7-3-6(18-11(13)14)4-9(12)8(7)5-15/h3-5,11H,2H2,1H3
InChIKeyBDXOUKLRMWZONH-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 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171005080
ethyl 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
ethyl 5-(difluoromethoxy)-2-methyl-1-benzofuran-7-carboxylate
CID 150221681
5-(difluoromethoxy)-2-formyl-3-methylbenzoic acid
CID 171032097
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 2-[2-chloro-4-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171005078
ethyl 4-cyano-2-(difluoromethoxy)-3-formylbenzoate
CID 134651554
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate?
The IUPAC name of ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate (CID 171004646) is ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate.
What is the SMILES notation for ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate?
The canonical SMILES for ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate is CCOC(=O)c1cc(OC(F)F)cc(Cl)c1C=O.
What is the InChIKey of ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate?
The InChIKey is BDXOUKLRMWZONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O4/c1-2-17-10(16)7-3-6(18-11(13)14)4-9(12)8(7)5-15/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate?
ethyl 3-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 3-chloro-5-(difluoromethoxy)-2-formylbenzoate is sourced from PubChem (CID 171004646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).