ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate

C13H9ClF2O4 — CID 164686782

IUPACethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C13H9ClF2O4/c1-2-19-12(18)13(15,16)8-6-7-4-3-5-9(14)10(7)20-11(8)17/h3-6H,2H2,1H3
InChIKeyDGXWKFIDFOPDKQ-UHFFFAOYSA-N
MW302.66 g/mol
LogP3.10
Rot. Bonds3

About ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate

ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate (PubChem CID 164686782) has the molecular formula C13H9ClF2O4 and a molecular weight of 302.66 g/mol. Its IUPAC name is ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate
PubChem CID164686782
Molecular FormulaC13H9ClF2O4
Molecular Weight302.66 g/mol
Exact Mass302.02
IUPAC Nameethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C13H9ClF2O4/c1-2-19-12(18)13(15,16)8-6-7-4-3-5-9(14)10(7)20-11(8)17/h3-6H,2H2,1H3
InChIKeyDGXWKFIDFOPDKQ-UHFFFAOYSA-N
XLogP3.10
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate (CID 164686782) is ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc2cccc(Cl)c2oc1=O.
What is the InChIKey of ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate?
The InChIKey is DGXWKFIDFOPDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2O4/c1-2-19-12(18)13(15,16)8-6-7-4-3-5-9(14)10(7)20-11(8)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate?
ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate has a molecular weight of 302.66 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-chloro-2-oxochromen-3-yl)-2,2-difluoroacetate is sourced from PubChem (CID 164686782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).