9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

C19H13FO5 — CID 5120629

IUPAC9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESCc1cc2c(c(=O)o1)C(c1ccc(F)cc1)c1c(cc(C)oc1=O)O2
InChIInChI=1S/C19H13FO5/c1-9-7-13-16(18(21)23-9)15(11-3-5-12(20)6-4-11)17-14(25-13)8-10(2)24-19(17)22/h3-8,15H,1-2H3
InChIKeyPGUXXSCRWVLBCC-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.63
Rot. Bonds1

About 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione

9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (PubChem CID 5120629) has the molecular formula C19H13FO5 and a molecular weight of 340.31 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.

Molecular Properties

Compound Name9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
PubChem CID5120629
Molecular FormulaC19H13FO5
Molecular Weight340.31 g/mol
Exact Mass340.07
IUPAC Name9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
SMILESCc1cc2c(c(=O)o1)C(c1ccc(F)cc1)c1c(cc(C)oc1=O)O2
InChIInChI=1S/C19H13FO5/c1-9-7-13-16(18(21)23-9)15(11-3-5-12(20)6-4-11)17-14(25-13)8-10(2)24-19(17)22/h3-8,15H,1-2H3
InChIKeyPGUXXSCRWVLBCC-UHFFFAOYSA-N
XLogP3.63
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The IUPAC name of 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione (CID 5120629) is 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione.
What is the SMILES notation for 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The canonical SMILES for 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is Cc1cc2c(c(=O)o1)C(c1ccc(F)cc1)c1c(cc(C)oc1=O)O2.
What is the InChIKey of 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
The InChIKey is PGUXXSCRWVLBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO5/c1-9-7-13-16(18(21)23-9)15(11-3-5-12(20)6-4-11)17-14(25-13)8-10(2)24-19(17)22/h3-8,15H,1-2H3.
What are the key properties of 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione?
9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione has a molecular weight of 340.31 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione is sourced from PubChem (CID 5120629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).