ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate

C14H10ClF2NO3 — CID 14853337

IUPACethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2cc(F)c(F)cc2nc1Cl
InChIInChI=1S/C14H10ClF2NO3/c1-2-21-13(20)6-12(19)8-3-7-4-9(16)10(17)5-11(7)18-14(8)15/h3-5H,2,6H2,1H3
InChIKeyALCWIRSIQDTRHT-UHFFFAOYSA-N
MW313.69 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate

ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate (PubChem CID 14853337) has the molecular formula C14H10ClF2NO3 and a molecular weight of 313.69 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate
PubChem CID14853337
Molecular FormulaC14H10ClF2NO3
Molecular Weight313.69 g/mol
Exact Mass313.03
IUPAC Nameethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc2cc(F)c(F)cc2nc1Cl
InChIInChI=1S/C14H10ClF2NO3/c1-2-21-13(20)6-12(19)8-3-7-4-9(16)10(17)5-11(7)18-14(8)15/h3-5H,2,6H2,1H3
InChIKeyALCWIRSIQDTRHT-UHFFFAOYSA-N
XLogP3.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate (CID 14853337) is ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc2cc(F)c(F)cc2nc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate?
The InChIKey is ALCWIRSIQDTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO3/c1-2-21-13(20)6-12(19)8-3-7-4-9(16)10(17)5-11(7)18-14(8)15/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate?
ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate has a molecular weight of 313.69 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6,7-difluoroquinolin-3-yl)-3-oxopropanoate is sourced from PubChem (CID 14853337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).