6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione

C21H21FO4 — CID 46939862

IUPAC6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3cccc(F)c3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C21H21FO4/c1-4-14-18(24)17-15(23)11-16(12-8-7-9-13(22)10-12)26-20(17)21(5-2,6-3)19(14)25/h7-11,24H,4-6H2,1-3H3
InChIKeyIPCIHHDZFLCBNH-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.77
Rot. Bonds4

About 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione

6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione (PubChem CID 46939862) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione.

Molecular Properties

Compound Name6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione
PubChem CID46939862
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione
SMILESCCC1=C(O)c2c(oc(-c3cccc(F)c3)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C21H21FO4/c1-4-14-18(24)17-15(23)11-16(12-8-7-9-13(22)10-12)26-20(17)21(5-2,6-3)19(14)25/h7-11,24H,4-6H2,1-3H3
InChIKeyIPCIHHDZFLCBNH-UHFFFAOYSA-N
XLogP4.77
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione?
The IUPAC name of 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione (CID 46939862) is 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione.
What is the SMILES notation for 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione?
The canonical SMILES for 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione is CCC1=C(O)c2c(oc(-c3cccc(F)c3)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione?
The InChIKey is IPCIHHDZFLCBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-4-14-18(24)17-15(23)11-16(12-8-7-9-13(22)10-12)26-20(17)21(5-2,6-3)19(14)25/h7-11,24H,4-6H2,1-3H3.
What are the key properties of 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione?
6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione has a molecular weight of 356.39 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8-triethyl-2-(3-fluorophenyl)-5-hydroxychromene-4,7-dione is sourced from PubChem (CID 46939862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).