ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate

C13H13ClF2O4 — CID 134643009

IUPACethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)F)c1CC(=O)CCl
InChIInChI=1S/C13H13ClF2O4/c1-2-19-12(18)9-4-3-5-11(20-13(15)16)10(9)6-8(17)7-14/h3-5,13H,2,6-7H2,1H3
InChIKeyYRBSLZJIPJFDKI-UHFFFAOYSA-N
MW306.69 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate

ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate (PubChem CID 134643009) has the molecular formula C13H13ClF2O4 and a molecular weight of 306.69 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
PubChem CID134643009
Molecular FormulaC13H13ClF2O4
Molecular Weight306.69 g/mol
Exact Mass306.05
IUPAC Nameethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)F)c1CC(=O)CCl
InChIInChI=1S/C13H13ClF2O4/c1-2-19-12(18)9-4-3-5-11(20-13(15)16)10(9)6-8(17)7-14/h3-5,13H,2,6-7H2,1H3
InChIKeyYRBSLZJIPJFDKI-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
CID 134641105
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
CID 18434803
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
ethyl 2-[2-(chloromethyl)-6-(difluoromethoxy)-3-methylphenyl]acetate
CID 171019073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate (CID 134643009) is ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate is CCOC(=O)c1cccc(OC(F)F)c1CC(=O)CCl.
What is the InChIKey of ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate?
The InChIKey is YRBSLZJIPJFDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O4/c1-2-19-12(18)9-4-3-5-11(20-13(15)16)10(9)6-8(17)7-14/h3-5,13H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate?
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate has a molecular weight of 306.69 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 134643009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).