9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one

C24H12F2O3 — CID 126843813

IUPAC9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one
SMILESO=C(c1ccc(F)cc1)c1ccc2oc(-c3ccc(F)cc3)c3c2c1C(=O)C=C3
InChIInChI=1S/C24H12F2O3/c25-15-5-1-13(2-6-15)23(28)17-10-12-20-22-18(9-11-19(27)21(17)22)24(29-20)14-3-7-16(26)8-4-14/h1-12H
InChIKeyLHOFCSGVENZILP-UHFFFAOYSA-N
MW386.35 g/mol
LogP5.82
Rot. Bonds3

About 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one

9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one (PubChem CID 126843813) has the molecular formula C24H12F2O3 and a molecular weight of 386.35 g/mol. Its IUPAC name is 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one.

Molecular Properties

Compound Name9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one
PubChem CID126843813
Molecular FormulaC24H12F2O3
Molecular Weight386.35 g/mol
Exact Mass386.08
IUPAC Name9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one
SMILESO=C(c1ccc(F)cc1)c1ccc2oc(-c3ccc(F)cc3)c3c2c1C(=O)C=C3
InChIInChI=1S/C24H12F2O3/c25-15-5-1-13(2-6-15)23(28)17-10-12-20-22-18(9-11-19(27)21(17)22)24(29-20)14-3-7-16(26)8-4-14/h1-12H
InChIKeyLHOFCSGVENZILP-UHFFFAOYSA-N
XLogP5.82
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.35
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one?
The IUPAC name of 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one (CID 126843813) is 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one.
What is the SMILES notation for 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one?
The canonical SMILES for 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one is O=C(c1ccc(F)cc1)c1ccc2oc(-c3ccc(F)cc3)c3c2c1C(=O)C=C3.
What is the InChIKey of 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one?
The InChIKey is LHOFCSGVENZILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F2O3/c25-15-5-1-13(2-6-15)23(28)17-10-12-20-22-18(9-11-19(27)21(17)22)24(29-20)14-3-7-16(26)8-4-14/h1-12H.
What are the key properties of 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one?
9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one has a molecular weight of 386.35 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-7-one is sourced from PubChem (CID 126843813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).