ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate

C12H10ClFO3 — CID 170871923

IUPACethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(Cl)c2cc(F)ccc2OC1
InChIInChI=1S/C12H10ClFO3/c1-2-16-12(15)9-6-17-10-4-3-7(14)5-8(10)11(9)13/h3-5H,2,6H2,1H3
InChIKeyQUQDWBDRIFUMJL-UHFFFAOYSA-N
MW256.66 g/mol
LogP2.73
Rot. Bonds2

About ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate

ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate (PubChem CID 170871923) has the molecular formula C12H10ClFO3 and a molecular weight of 256.66 g/mol. Its IUPAC name is ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate
PubChem CID170871923
Molecular FormulaC12H10ClFO3
Molecular Weight256.66 g/mol
Exact Mass256.03
IUPAC Nameethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(Cl)c2cc(F)ccc2OC1
InChIInChI=1S/C12H10ClFO3/c1-2-16-12(15)9-6-17-10-4-3-7(14)5-8(10)11(9)13/h3-5H,2,6H2,1H3
InChIKeyQUQDWBDRIFUMJL-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate (CID 170871923) is ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate is CCOC(=O)C1=C(Cl)c2cc(F)ccc2OC1.
What is the InChIKey of ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate?
The InChIKey is QUQDWBDRIFUMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFO3/c1-2-16-12(15)9-6-17-10-4-3-7(14)5-8(10)11(9)13/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate?
ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate has a molecular weight of 256.66 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-fluoro-2H-chromene-3-carboxylate is sourced from PubChem (CID 170871923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).