ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate

C14H8F6O4 — CID 14568419

IUPACethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)c(C(F)(F)F)cc2c(=O)o1
InChIInChI=1S/C14H8F6O4/c1-2-23-12(22)10-4-6-3-8(13(15,16)17)9(14(18,19)20)5-7(6)11(21)24-10/h3-5H,2H2,1H3
InChIKeyCJMPNFUFWCUINL-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.01
Rot. Bonds2

About ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate

ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate (PubChem CID 14568419) has the molecular formula C14H8F6O4 and a molecular weight of 354.20 g/mol. Its IUPAC name is ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate
PubChem CID14568419
Molecular FormulaC14H8F6O4
Molecular Weight354.20 g/mol
Exact Mass354.03
IUPAC Nameethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)c(C(F)(F)F)cc2c(=O)o1
InChIInChI=1S/C14H8F6O4/c1-2-23-12(22)10-4-6-3-8(13(15,16)17)9(14(18,19)20)5-7(6)11(21)24-10/h3-5H,2H2,1H3
InChIKeyCJMPNFUFWCUINL-UHFFFAOYSA-N
XLogP4.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-1-oxoisochromene-3-carboxylate
CID 165441479
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ethyl 5-bromo-7-fluoro-1-benzofuran-2-carboxylate
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CID 166521299
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 6-fluoro-5-methoxy-1-benzofuran-2-carboxylate
CID 134180527
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl 5-acetyl-2-(trifluoromethyl)furan-3-carboxylate
CID 133054703
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate?
The IUPAC name of ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate (CID 14568419) is ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate.
What is the SMILES notation for ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate?
The canonical SMILES for ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate is CCOC(=O)c1cc2cc(C(F)(F)F)c(C(F)(F)F)cc2c(=O)o1.
What is the InChIKey of ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate?
The InChIKey is CJMPNFUFWCUINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O4/c1-2-23-12(22)10-4-6-3-8(13(15,16)17)9(14(18,19)20)5-7(6)11(21)24-10/h3-5H,2H2,1H3.
What are the key properties of ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate?
ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-6,7-bis(trifluoromethyl)isochromene-3-carboxylate is sourced from PubChem (CID 14568419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).