ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate

C13H11ClF2O5 — CID 118514710

IUPACethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(OC(F)F)cc1Cl
InChIInChI=1S/C13H11ClF2O5/c1-2-20-12(19)11(18)6-10(17)8-4-3-7(5-9(8)14)21-13(15)16/h3-5,13H,2,6H2,1H3
InChIKeyQINUCBDLLLSLAW-UHFFFAOYSA-N
MW320.68 g/mol
LogP2.65
Rot. Bonds7

About ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate

ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate (PubChem CID 118514710) has the molecular formula C13H11ClF2O5 and a molecular weight of 320.68 g/mol. Its IUPAC name is ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
PubChem CID118514710
Molecular FormulaC13H11ClF2O5
Molecular Weight320.68 g/mol
Exact Mass320.03
IUPAC Nameethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(OC(F)F)cc1Cl
InChIInChI=1S/C13H11ClF2O5/c1-2-20-12(19)11(18)6-10(17)8-4-3-7(5-9(8)14)21-13(15)16/h3-5,13H,2,6H2,1H3
InChIKeyQINUCBDLLLSLAW-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
ethyl 2-chloro-2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]acetate
CID 86674809
2-chloro-4-(difluoromethoxy)-N'-hydroxybenzenecarboximidamide
CID 102724409
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 17024669
ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171004646
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
ethyl 2-[[3-(difluoromethoxy)phenyl]methylidene]-3-oxobutanoate
CID 3479317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate (CID 118514710) is ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(OC(F)F)cc1Cl.
What is the InChIKey of ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
The InChIKey is QINUCBDLLLSLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2O5/c1-2-20-12(19)11(18)6-10(17)8-4-3-7(5-9(8)14)21-13(15)16/h3-5,13H,2,6H2,1H3.
What are the key properties of ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate?
ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate has a molecular weight of 320.68 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate is sourced from PubChem (CID 118514710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).