ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate

C13H11ClF2O3 — CID 150358770

IUPACethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(C(F)F)Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C13H11ClF2O3/c1-2-19-12(18)13(11(15)16)6-8-7(10(13)17)4-3-5-9(8)14/h3-5,11H,2,6H2,1H3
InChIKeyGVGWOZIBGDULIN-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.89
Rot. Bonds3

About ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate

ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate (PubChem CID 150358770) has the molecular formula C13H11ClF2O3 and a molecular weight of 288.68 g/mol. Its IUPAC name is ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
PubChem CID150358770
Molecular FormulaC13H11ClF2O3
Molecular Weight288.68 g/mol
Exact Mass288.04
IUPAC Nameethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(C(F)F)Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C13H11ClF2O3/c1-2-19-12(18)13(11(15)16)6-8-7(10(13)17)4-3-5-9(8)14/h3-5,11H,2,6H2,1H3
InChIKeyGVGWOZIBGDULIN-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
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ethyl 1-amino-2-(2,3-dichlorophenyl)cyclopropane-1-carboxylate
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CID 12641252
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diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
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CID 174264573

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate (CID 150358770) is ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate is CCOC(=O)C1(C(F)F)Cc2c(Cl)cccc2C1=O.
What is the InChIKey of ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
The InChIKey is GVGWOZIBGDULIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2O3/c1-2-19-12(18)13(11(15)16)6-8-7(10(13)17)4-3-5-9(8)14/h3-5,11H,2,6H2,1H3.
What are the key properties of ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate?
ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate has a molecular weight of 288.68 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 150358770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).